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2-(Pyridin-4-yl)-2,3-di­hydro-1H-naphtho­[1,8-de][1,3,2]di­aza­borinine 2-(Pyridin-4-yl)-2,3-di-hydro-1H-naphtho-[1,8-de][1,3,2]di-aza-borinine.
Pub Date : 2024-06-01 DOI: 10.1107/S2414314624006151
Ryo Yamamoto , Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)

In the title compound, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phto) group subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules make

(28) hydrogen-bonding networks around the fourfold inversion axis, giving a cyclic tetra­mer. The mol­ecules form columnar stacks along the c axis.

The title compound, C15H12BN3, is a type of di­aza­borinane featuring substitution at 1, 2, and 3 positions in the nitro­gen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules are linked into R44(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetra­mers. The mol­ecules form columnar stacks along the c axis.

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标题化合物 C15H12BN3 是一种二氮杂硼烷,其特点是在硝基-根硼六元杂环的 1、2 和 3 位上进行了取代。它由吡啶基环和 Bdan(dan = 1,8-二氨基-1,8-二氮杂硼烷)基团这两个几乎是平面的单元组成,它们的二面角为 24.57 (5)°。在晶体中,mol-ecules 围绕四倍反转轴连接成 R 4 4(28) 氢键网络,形成环状四聚体。分子结构沿 c 轴形成柱状堆叠。
{"title":"2-(Pyridin-4-yl)-2,3-di­hydro-1H-naphtho­[1,8-de][1,3,2]di­aza­borinine","authors":"Ryo Yamamoto ,&nbsp;Shu Hashimoto ,&nbsp;Tsunehisa Okuno ,&nbsp;I. Brito (Editor)","doi":"10.1107/S2414314624006151","DOIUrl":"10.1107/S2414314624006151","url":null,"abstract":"<div><p>In the title compound, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phto) group subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules make <figure><img></figure>(28) hydrogen-bonding networks around the fourfold inversion axis, giving a cyclic tetra­mer. The mol­ecules form columnar stacks along the <em>c</em> axis.</p></div><div><p>The title compound, C<sub>15</sub>H<sub>12</sub>BN<sub>3</sub>, is a type of di­aza­borinane featuring substitution at 1, 2, and 3 positions in the nitro­gen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-di­aminona­phtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the mol­ecules are linked into <em>R</em><sub>4</sub><sup>4</sup>(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetra­mers. The mol­ecules form columnar stacks along the <em>c</em> axis.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (211KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223678/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
trans-Di­aqua­tetra­kis­(tetra­hydro­furan-κO)iron(II) μ-carbonyl-tetra­deca­carbonyl­tetra­chlorido-μ-di­methyl­silanediolato-tetra­galliumtetra­iron(7 Ga–Fe)(Fe–Fe) tetra­hydro­furan tetrasolvate 反式-二-水-四-基-(四氢-呋喃-κO)铁(II) μ-羰基-四-十-羰基-四-氯-μ-二-甲基-硅烷二醇-四-镓-四-铁(7 Ga-Fe)(Fe-Fe)四氢-呋喃四醇酯
Pub Date : 2024-06-01 DOI: 10.1107/S2414314624006205
Mary Elizabeth Demmin , Cary Bauer , Michael Ruf , George N. Harakas , M. Bolte (Editor)

The title compound consists of an octa­hedral iron(II) cation coordinated to two water mol­ecules (trans) with four tetra­hydro­furan (THF) ligands. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a di­methyl­siloxane core and two iron-gallium fragments.

The title compound, [Fe(C4H8O)4(H2O)2][Fe4Ga4(C2H6O2Si)Cl4(CO)15]·4C4H8O, consists of an iron(II) cation octa­hedrally coordinated by two water mol­ecules (trans) with four tetra­hydro­furans (THF) at equatorial sites. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a dimethyl siloxane core and two iron-gallium fragments. The lengths of the iron to gallium metal–metal bonds range from 2.3875 (6) to 2.4912 (6) Å.

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标题化合物[Fe(C4H8O)4(H2O)2][Fe4Ga4(C2H6O2Si)Cl4(CO)15]-4C4H8O 由一个八面体铁(II)阳离子组成,该阳离子由两个水分子(反式)与赤道位上的四个四氢呋喃(THF)配位。另外两个四氢呋喃分子与每个水分子都有氢键连接。标题化合物的二元离子是一种有机金属蝶形络合物,具有一个二甲基硅氧烷核心和两个铁-镓片段。铁-镓金属-金属键的长度从 2.3875 (6) Å 到 2.4912 (6) Å 不等。
{"title":"trans-Di­aqua­tetra­kis­(tetra­hydro­furan-κO)iron(II) μ-carbonyl-tetra­deca­carbonyl­tetra­chlorido-μ-di­methyl­silanediolato-tetra­galliumtetra­iron(7 Ga–Fe)(Fe–Fe) tetra­hydro­furan tetrasolvate","authors":"Mary Elizabeth Demmin ,&nbsp;Cary Bauer ,&nbsp;Michael Ruf ,&nbsp;George N. Harakas ,&nbsp;M. Bolte (Editor)","doi":"10.1107/S2414314624006205","DOIUrl":"10.1107/S2414314624006205","url":null,"abstract":"<div><p>The title compound consists of an octa­hedral iron(II) cation coordinated to two water mol­ecules (<em>trans</em>) with four tetra­hydro­furan (THF) ligands. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a di­methyl­siloxane core and two iron-gallium fragments.</p></div><div><p>The title compound, [Fe(C<sub>4</sub>H<sub>8</sub>O)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>][Fe<sub>4</sub>Ga<sub>4</sub>(C<sub>2</sub>H<sub>6</sub>O<sub>2</sub>Si)Cl<sub>4</sub>(CO)<sub>15</sub>]·4C<sub>4</sub>H<sub>8</sub>O, consists of an iron(II) cation octa­hedrally coordinated by two water mol­ecules (<em>trans</em>) with four tetra­hydro­furans (THF) at equatorial sites. Two additional THF mol­ecules are hydrogen bonded to each of the water mol­ecules. The dianion of the title compound is an organometallic butterfly complex with a dimethyl siloxane core and two iron-gallium fragments. The lengths of the iron to gallium metal–metal bonds range from 2.3875 (6) to 2.4912 (6) Å.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (310KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223679/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chlorido­[5,10,15,20-tetra­kis­(quinoline-7-carboxamido)­porphinato]iron(III) 氯[5,10,15,20-四(喹啉-7-甲酰胺基)卟吩]铁(III)
Pub Date : 2024-06-01 DOI: 10.1107/S2414314624004966
Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)

The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.

The title compound, [Fe(C84H52N12O4)Cl], crystallizes in space group C2/c. The central FeIII cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Inter­molecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.

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标题化合物[Fe(C84H52N12O4)Cl]在空间群 C2/c 中结晶。中心的 FeIII 阳离子(位点对称性 2)以五重方式配位,卟啉核心的四个吡咯 N 原子位于基底位点,一个 Cl 原子(位点对称性 2)位于顶端位置,形成了一个略微扭曲的方阵环境。卟啉大环呈现出特有的褶皱形畸变,铁原子偏离卟啉平面 0.42 Å,Fe-N 平均距离为 2.054 (4) Å;Fe-Cl 键长度为 2.2042 (7) Å。晶体结构中存在分子间 C-H...N 和 C-H...O 氢键。
{"title":"Chlorido­[5,10,15,20-tetra­kis­(quinoline-7-carboxamido)­porphinato]iron(III)","authors":"Jun Yang ,&nbsp;Cuijuan Zhang ,&nbsp;Jiaxiang Chu ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624004966","DOIUrl":"10.1107/S2414314624004966","url":null,"abstract":"<div><p>The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.</p></div><div><p>The title compound, [Fe(C<sub>84</sub>H<sub>52</sub>N<sub>12</sub>O<sub>4</sub>)Cl], crystallizes in space group <em>C</em>2<em>/c</em>. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Inter­molecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (399KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267558","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
(4-Butyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate (4-丁基-1-乙基-1,2,4-三唑-5-亚基)[(1,2,5,6-η)-环辛烷-1,5-二烯](三苯基膦)四氟硼酸铱(I)
Pub Date : 2024-06-01 DOI: 10.1107/S2414314624005017
Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)

The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.

The title compound, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η2 + η2) cyclo­octa-1,5-diene (COD) ligand, an N-heterocyclic carbene and a tri­phenyl­phosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.

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标题化合物[Ir(C8H12)(C8H15N3)(C18H15P)]BF4 是一种新的三唑基 N-杂环碳化铱(I)阳离子配合物,带有一个四氟硼酸盐反离子,在空间群 Pc 的不对称单元中结晶出两个阳离子和两个阴离子。阳离子的铱中心具有扭曲的方形平面构象,由双齿(η2 + η2)环辛-1,5-二烯(COD)配体、N-杂环碳烯和三苯基膦配体形成,其中 NHC 碳原子和 P 原子为顺式。在扩展结构中,连接阳离子和阴离子的是非经典的 C-H...F 氢键,其中一个氢键非常短(H...F = 2.21 Å)。其中一个 COD 配体的碳原子以 0.62:0.38 的比例在相邻位点上无序排列。
{"title":"(4-Butyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate","authors":"Timothy G. Lerch ,&nbsp;Michael Gau ,&nbsp;Daniel R. Albert ,&nbsp;Edward Rajaseelan ,&nbsp;W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624005017","DOIUrl":"10.1107/S2414314624005017","url":null,"abstract":"<div><p>The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.</p></div><div><p>The title compound, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetra­fluorido­borate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group <em>Pc</em>. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η<sup>2</sup> + η<sup>2</sup>) cyclo­octa-1,5-diene (COD) ligand, an N-heterocyclic carbene and a tri­phenyl­phosphane ligand with the NHC carbon atom and P atom being <em>cis</em>. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (277KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141372189","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Triaceto­nitrile­(1,4,7-trimethyl-1,4,7-tri­aza­cyclonona­ne)cobalt(II) bis­(tetra­phenyl­borate) 三乙酰-腈-(1,4,7-三甲基-1,4,7-三氮杂环壬烯)双钴(II)-(四苯基硼酸盐)
Pub Date : 2024-06-01 DOI: 10.1107/S241431462400539X
Jeongcheol Shin , Jin Kim , Jonghoon Choi , I. Brito (Editor)

The title complex exhibits a distorted octa­hedral geometry about the cobalt centre. The divalent cobalt ion is surrounded by three aceto­nitrile solvento ligands and one tridentate tacn ligand.

The title cobalt(II) complex, [Co(C2H3N)3(C9H21N3)](C24H20B)2 or [(tacn)Co(NCMe)3][BPh4]2, has been characterized by single-crystal X-ray diffraction. It incorporates the well-known macrocyclic tacn (1,4,7-trimethyl-1,4,7-tri­aza­cyclo­nona­ne) ligand, which is coordinated facially to the metal center. The complex crystallizes in space group P21/c with Z = 4. The divalent cobalt ion exhibits a six-coordinate octa­hedral geometry by one tacn and three aceto­nitrile ligands. Two non-coordinating tetra­phenyl­borate (BPh4) anions are also present.

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标题为钴(II)配合物 [Co(C2H3N)3(C9H21N3)](C24H20B)2或[(tacn)Co(NCMe)3][BPh4]2,已通过单晶 X 射线衍射进行了表征。它含有著名的大环 tacn(1,4,7-三甲基-1,4,7-三氮杂环壬烯)配体,该配体与金属中心面配位。该复合物的结晶空间群为 P21/c,Z = 4。二价钴离子通过一个 tacn 配体和三个乙酰腈配体呈现出六配位的八面体几何结构。此外,还有两个非配位的四苯基硼酸(BPh4 -)阴离子。
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引用次数: 0
trans-Di­chlorido­bis­(secnidazole-κN 3)copper(II) 反式二氯双(仲尼哒唑-κN 3)铜(II)
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624003766
Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Gerardo Aguirre-Hernández , Sylvain Bernès , I. Brito (Editor)

The crystal structure of the title complex is stabilized by inter­molecular O—H⋯Cl hydrogen bonds, forming

(18) ring motifs.

The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O and secnid­azole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013#). Inorg. Chim. Acta, 397, 94–100]. In the mol­ecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on inter­molecular O—H⋯Cl inter­actions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supra­molecular network is based on R 22(18) ring motifs, forming chains in the [010] direction.

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CuCl2-2H2O 是一种活性药物成分,可用于治疗多种厌氧革兰阳性菌和革兰阴性菌,在 CuCl2-2H2O 与瞬效哒唑的反应中使用乙酸 (HOAc) 可以得到标题复合物 [CuCl2(C7H11N3O3)2]。该化合物之前是以乙醇为溶剂合成的,但其晶体结构尚未报道[Betanzos-Lara et al. Inorg. Chim. Acta, 397, 94-100]。在该分子复合物中,Cu2+ 阳离子位于反转中心,并显示出方形平面配位环境。分子间的 O-H......Cl相互作用形成了一个氢键框架,H......Cl 间距为 2.28 (4) Å,O-H......Cl 角为 175 (3)°。由此产生的超分子网络以 R2 2 (18) 环图案为基础,沿 [010] 方向形成链。
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引用次数: 0
(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN 1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N)zinc(II) perchlorate (5-氟-2,6-二氧代-1,2,3,6-四氢嘧啶-1-ido-κN 1)(1,4,8,11-四氮杂环十四烷-κ4 N)高氯酸锌(II)
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004310
Yoshimi Ichimaru , Koichi Kato , Wanchun Jin , Masaaki Kurihara , Hiromasa Kurosaki , M. Bolte (Editor)

In the structure of the title complex, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion. Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam.

In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam (1,4,8,11-tetra­aza­cyclo­tetra­decane or [14]aneN4) as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion (FU). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam. FU engages in inter­molecular hydrogen bonding with neighboring FU mol­ecules and with the cyclam mol­ecule.

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在标题复合物[Zn(C4H2FN2O2)(C10H24N4)]ClO4的结构中,锌(II)离子与环胺(1,4,8,11-四氮杂环十四烷或 [14]aneN4)的四个氮原子以及去质子化的 5-氟尿嘧啶离子(FU-)的氮原子形成配位键。在这种结构中,Cyclam 采用反式 I 型构象。锌(II)离子的配位结构是一个正方形金字塔,环胺的四个氮原子形成了一个扭曲的基面。FU- 与邻近的 FU- 分子和环胺分子发生分子间氢键作用。
{"title":"(5-Fluoro-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-1-ido-κN 1)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N)zinc(II) perchlorate","authors":"Yoshimi Ichimaru ,&nbsp;Koichi Kato ,&nbsp;Wanchun Jin ,&nbsp;Masaaki Kurihara ,&nbsp;Hiromasa Kurosaki ,&nbsp;M. Bolte (Editor)","doi":"10.1107/S2414314624004310","DOIUrl":"10.1107/S2414314624004310","url":null,"abstract":"<div><p>In the structure of the title complex, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion. Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam.</p></div><div><p>In the structure of the title complex, [Zn(C<sub>4</sub>H<sub>2</sub>FN<sub>2</sub>O<sub>2</sub>)(C<sub>10</sub>H<sub>24</sub>N<sub>4</sub>)]ClO<sub>4</sub>, the zinc(II) ion forms coordination bonds with the four nitro­gen atoms of cyclam (1,4,8,11-tetra­aza­cyclo­tetra­decane or [14]aneN4) as well as with the nitro­gen atom of a deprotonated 5-fluoro­uracil ion (FU<sup>−</sup>). Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitro­gen atoms of the cyclam. FU<sup>−</sup> engages in inter­molecular hydrogen bonding with neighboring FU<sup>−</sup> mol­ecules and with the cyclam mol­ecule. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (318KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141117756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
2-(10-Bromo­anthracen-9-yl)-N-phenyl­aniline 2-(10-溴-蒽-9-基)-N-苯基-苯胺。
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004759
Dhandayutham Saravanan , C. Ponraj , Themmila Khamrang , Madhukar Hemamalini , G. Jerald Maria Antony , W. T. A. Harrison (Editor)

The N—H group of the title compound does not form a hydrogen bond due to steric hindrance.

In the title compound, C26H18BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π inter­actions occur in the extended structure.

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在标题化合物 C26H18BrN 中,中心苯环与其相邻的蒽环系统和垂苯环的二面角分别为 87.49 (13) 和 62.01 (17)°。N-H 分子受到立体阻挡,无法形成氢键,但在扩展结构中会出现微弱的 C-H⋯π 相互作用。
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引用次数: 0
(S)-2-Carb­oxy­ethyl l-cysteinyl sulfone (S)-2-Carb-oxy-ethyl l-cysteinyl sulfone。
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004802
James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)

The mol­ecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the mol­ecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carb­oxy­lic groups, and the protonated ammonium group.

The title compound {systematic name: (2S)-2-aza­niumyl-3-[(2-carb­oxy­ethane)­sulfon­yl]propano­ate}, C6H11NO6S, forms enanti­opure crystals in the monoclinic space group P21 and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered inter­molecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves inter­connected heterodromic R 4 3(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as E total = −333.5 kJ mol−1.

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标题化合物{系统名称:(2S)-2-氮鎓-3-[(2-羰氧-乙烷)-磺酰基]丙酸酯},C6H11NO6S,在单斜空间群 P21 中形成对映纯晶体,以齐聚物形式存在,具有质子化的 α-氨基和去质子化的 α-羧基。羧基和氨基都参与了广泛的多中心分子间氢键计划。在晶体中,氢键的双周期网络平行于 (101) 延伸,并涉及相互连接的杂色 R 4 3(10) 环。静电力是结构能的主要贡献者,根据 DFT 计算估计,结构能为 E total = -333.5 kJ mol-1。
{"title":"(S)-2-Carb­oxy­ethyl l-cysteinyl sulfone","authors":"James K. Waters ,&nbsp;Steven P. Kelley ,&nbsp;Valeri V. Mossine ,&nbsp;Thomas P. Mawhinney ,&nbsp;S. Parkin (Editor)","doi":"10.1107/S2414314624004802","DOIUrl":"10.1107/S2414314624004802","url":null,"abstract":"<div><p>The mol­ecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the mol­ecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carb­oxy­lic groups, and the protonated ammonium group.</p></div><div><p>The title compound {systematic name: (2<em>S</em>)-2-aza­niumyl-3-[(2-carb­oxy­ethane)­sulfon­yl]propano­ate}, C<sub>6</sub>H<sub>11</sub>NO<sub>6</sub>S, forms enanti­opure crystals in the monoclinic space group <em>P</em>2<sub>1</sub> and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered inter­molecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves inter­connected heterodromic <em>R</em> <sub>4</sub> <sup>3</sup>(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as <em>E</em> <sub>total</sub> = −333.5 kJ mol<sup>−1</sup>. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (174KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151290/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141285712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ilmenite-type Na2(Fe2/3Te4/3)O6 钛铁矿型 Na2(Fe2/3Te4/3)O6。
Pub Date : 2024-05-01 DOI: 10.1107/S2414314624004826
Felix Eder , Matthias Weil , M. Bolte (Editor)

Na2(Fe2/3Te4/3)O6 was obtained under hydro­thermal conditions and adopts the ilmenite (FeTiO3) structure type.

Na2(Fe2/3Te4/3)O6 (Z = 3) or Na3(FeTe2)O9 (Z = 2), tris­odium iron(III) ditellurium(VI) nona­oxide, adopts the ilmenite (FeTiO3, Z = 6) structure type with the Ti site (site symmetry 3.) replaced by Na and the Fe site (site symmetry 3.) replaced by a mixed-occupied (FeIII,TeVI) site in a Fe:Te ratio of 1:2. Whereas the [(Fe,Te)O6] octa­hedron is only slightly distorted, the [NaO6] octa­hedron shows much stronger distortions, as revealed by a larger spread of the bond lengths and some distortion parameters.

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Na2(Fe2/3Te4/3)O6(Z = 3)或 Na3(FeTe2)O9(Z = 2),三钠铁(III)二碲(VI)壬氧化物,采用钛铁矿(FeTiO3,Z = 6)结构类型,Ti 位点(位点对称性 3.)被 Na 取代,而 Fe 位点(位点对称性 3.虽然[(Fe,Te)O6]八面体只发生了轻微的畸变,但[NaO6]八面体却表现出了更强烈的畸变,这一点从键长和一些畸变参数的较大分布中可以看出。
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引用次数: 0
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IUCrData
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