Pub Date : 2024-12-24eCollection Date: 2024-12-01DOI: 10.1107/S2414314624012252
Frederick C Ezenyilimba, Robert L LaDuca
A layered cobalt coordination polymer containing both 4-(2-carboxyl-atoeth-yl)benzoate (ceb) and 1,4-bis-(3-pyridyl-meth-yl)piperazine (3-bpmp) ligands, [Co(C10H8O4)(C16H20N4)(H2O)2] n or [Co(ceb)(3-bpmp)(H2O)2] n , was isolated and structurally characterized by single-crystal X-ray diffraction. Chain-like [Co(ceb)(H2O)2] n units are oriented parallel to [101]. These are connected into (4,4)-grid coordination polymer layers by tethering 3-bpmp ligands. The layer motifs stack in an AAA pattern mediated by O-H⋯N hydrogen-bonding inter-actions between the aqua ligands in one layer and 3-bpmp piperazinyl N atoms in the abutting layer.
{"title":"Poly[di-aqua-[μ<sub>2</sub>-1,4-bis-(pyridin-3-ylmeth-yl)piperazine][μ<sub>2</sub>-4-(2-carboxyl-atoeth-yl)benzoato]cobalt(II)].","authors":"Frederick C Ezenyilimba, Robert L LaDuca","doi":"10.1107/S2414314624012252","DOIUrl":"https://doi.org/10.1107/S2414314624012252","url":null,"abstract":"<p><p>A layered cobalt coordination polymer containing both 4-(2-carboxyl-atoeth-yl)benzoate (ceb) and 1,4-bis-(3-pyridyl-meth-yl)piperazine (3-bpmp) ligands, [Co(C<sub>10</sub>H<sub>8</sub>O<sub>4</sub>)(C<sub>16</sub>H<sub>20</sub>N<sub>4</sub>)(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> or [Co(ceb)(3-bpmp)(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> , was isolated and structurally characterized by single-crystal X-ray diffraction. Chain-like [Co(ceb)(H<sub>2</sub>O)<sub>2</sub>] <sub><i>n</i></sub> units are oriented parallel to [101]. These are connected into (4,4)-grid coordination polymer layers by tethering 3-bpmp ligands. The layer motifs stack in an <i>AAA</i> pattern mediated by O-H⋯N hydrogen-bonding inter-actions between the aqua ligands in one layer and 3-bpmp piperazinyl N atoms in the abutting layer.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241225"},"PeriodicalIF":0.0,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701761/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960997","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}
Pub Date : 2024-12-24eCollection Date: 2024-12-01DOI: 10.1107/S2414314624012264
Ferhan Slamang, Eric Cyriel Hosten, Richard Betz
The title compound, C6H6IN, is the meta-iodinated derivative of aniline. The asymmetric unit contains two mol-ecules. The structure was refined as a two-component inversion twin with a volume ratio of 55.6:44.4. In the crystal, cooperative hydrogen bonds of the N-H⋯N type connect the mol-ecules into infinite chains propagating along the a-axis direction. Dispersive I⋯I contacts extend these chains to sheets perpendicular to the crystallographic c axis.
{"title":"3-Iodo-aniline.","authors":"Ferhan Slamang, Eric Cyriel Hosten, Richard Betz","doi":"10.1107/S2414314624012264","DOIUrl":"https://doi.org/10.1107/S2414314624012264","url":null,"abstract":"<p><p>The title compound, C<sub>6</sub>H<sub>6</sub>IN, is the <i>meta</i>-iodinated derivative of aniline. The asymmetric unit contains two mol-ecules. The structure was refined as a two-component inversion twin with a volume ratio of 55.6:44.4. In the crystal, cooperative hydrogen bonds of the N-H⋯N type connect the mol-ecules into infinite chains propagating along the <i>a-</i>axis direction. Dispersive I⋯I contacts extend these chains to sheets perpendicular to the crystallographic <i>c</i> axis.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241226"},"PeriodicalIF":0.0,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701754/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960939","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}
Pub Date : 2024-12-20eCollection Date: 2024-12-01DOI: 10.1107/S2414314624012197
Fatima Setifi, Zouaoui Setifi, Uwe Böhme, Mohammad Hadi Al-Douh, Achouak Satour
The title compound, [Fe(C8H3N4O)2(C9H8N2)2], was synthesized solvothermally. The complex exhibits a distorted octa-hedral coordination geometry. The Fe2+ ion is located on an inversion centre. The octa-hedral FeN6 coordination sphere is composed of bidentate quinoline-8-amine in the equatorial sites while the axial sites are occupied by 1,1,3,3-tetra-cyano-2-meth-oxy-propenide anions. The crystal structure features hydrogen bonds parallel to the crystallographic b axis and parallel to (110).
{"title":"<i>trans</i>-Bis(quinoline-8-amine-κ<sup>2</sup> <i>N</i>,<i>N</i>')bis-(1,1,3,3-tetra-cyano-2-meth-oxy-propenido-κ<i>N</i>)iron(II).","authors":"Fatima Setifi, Zouaoui Setifi, Uwe Böhme, Mohammad Hadi Al-Douh, Achouak Satour","doi":"10.1107/S2414314624012197","DOIUrl":"https://doi.org/10.1107/S2414314624012197","url":null,"abstract":"<p><p>The title compound, [Fe(C<sub>8</sub>H<sub>3</sub>N<sub>4</sub>O)<sub>2</sub>(C<sub>9</sub>H<sub>8</sub>N<sub>2</sub>)<sub>2</sub>], was synthesized solvothermally. The complex exhibits a distorted octa-hedral coordination geometry. The Fe<sup>2+</sup> ion is located on an inversion centre. The octa-hedral FeN<sub>6</sub> coordination sphere is composed of bidentate quinoline-8-amine in the equatorial sites while the axial sites are occupied by 1,1,3,3-tetra-cyano-2-meth-oxy-propenide anions. The crystal structure features hydrogen bonds parallel to the crystallographic <i>b</i> axis and parallel to (110).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241219"},"PeriodicalIF":0.0,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701756/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960914","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}
Pub Date : 2024-12-20eCollection Date: 2024-12-01DOI: 10.1107/S2414314624012227
Fatin Nur Ain Abdul Rashid, Mohd Fazli Mohammat, Mohd Abdul Fatah Abdul Manan, Ayisy Amirul Afti Bakhtiar Afendy, David B Cordes, Aidan P McKay
In the title compound, C17H22N2O5 the pyrrolidine ring is almost planar and subtends a dihedral angle of 85.77 (7)° with the pendant phenyl ring. An intra-molecular N-H⋯O hydrogen bond generates an S(6) loop. In the crystal, the compound forms inversion dimers through O-H⋯O hydrogen bonds from the disordered hydroxyl group to either the hydroxyl or ester carbonyl O atom of the adjacent mol-ecule.
{"title":"Ethyl 4-[(2-hy-droxy-eth-yl)amino]-2-(4-meth-oxyphen-yl)-1-methyl-5-oxo-2,5-di-hydro-1<i>H</i>-pyrrole-3-carboxyl-ate.","authors":"Fatin Nur Ain Abdul Rashid, Mohd Fazli Mohammat, Mohd Abdul Fatah Abdul Manan, Ayisy Amirul Afti Bakhtiar Afendy, David B Cordes, Aidan P McKay","doi":"10.1107/S2414314624012227","DOIUrl":"https://doi.org/10.1107/S2414314624012227","url":null,"abstract":"<p><p>In the title compound, C<sub>17</sub>H<sub>22</sub>N<sub>2</sub>O<sub>5</sub> the pyrrolidine ring is almost planar and subtends a dihedral angle of 85.77 (7)° with the pendant phenyl ring. An intra-molecular N-H⋯O hydrogen bond generates an <i>S</i>(6) loop. In the crystal, the compound forms inversion dimers through O-H⋯O hydrogen bonds from the disordered hydroxyl group to either the hydroxyl or ester carbonyl O atom of the adjacent mol-ecule.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241222"},"PeriodicalIF":0.0,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701760/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960953","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}
Pub Date : 2024-12-20eCollection Date: 2024-12-01DOI: 10.1107/S2414314624011763
Themmila Khamrang, A Kannan, C Ponraj, Madhukar Hemamalini, G Jerald Maria Antony, Dhandayutham Saravanan
In the title compound, C29H26BrN, the dihedral angles between the fluorene fused-ring system and the pendant phenyl groups are 67.76 (12) and 88.38 (12)°. In the crystal, weak pairwise C-H⋯π inter-actions link the mol-ecules into inversion dimers.
{"title":"6-Bromo-9,9-diethyl-<i>N</i>,<i>N</i>-di-phenyl-fluoren-2-amine.","authors":"Themmila Khamrang, A Kannan, C Ponraj, Madhukar Hemamalini, G Jerald Maria Antony, Dhandayutham Saravanan","doi":"10.1107/S2414314624011763","DOIUrl":"https://doi.org/10.1107/S2414314624011763","url":null,"abstract":"<p><p>In the title compound, C<sub>29</sub>H<sub>26</sub>BrN, the dihedral angles between the fluorene fused-ring system and the pendant phenyl groups are 67.76 (12) and 88.38 (12)°. In the crystal, weak pairwise C-H⋯π inter-actions link the mol-ecules into inversion dimers.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241176"},"PeriodicalIF":0.0,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701759/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960941","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}
Pub Date : 2024-12-10eCollection Date: 2024-12-01DOI: 10.1107/S2414314624011799
Øystein Slagtern Fjellvåg, Helmer Fjellvåg
Tin(IV) sulfate dihydrate, Sn(SO4)2·2H2O, was prepared in a reflux of sulfuric acid under oxidizing conditions. Its crystal structure was determined from powder synchrotron X-ray diffraction data and is constructed of (100) layers of [SnO4(H2O)2] octa-hedra (point group symmetry 1) corner-connected by sulfate tetra-hedra. Hydrogen bonds of moderate strength between the water mol-ecules and sulfate O atoms hold the layers together.
{"title":"Sn(SO<sub>4</sub>)<sub>2</sub>·2H<sub>2</sub>O from synchrotron powder data.","authors":"Øystein Slagtern Fjellvåg, Helmer Fjellvåg","doi":"10.1107/S2414314624011799","DOIUrl":"https://doi.org/10.1107/S2414314624011799","url":null,"abstract":"<p><p>Tin(IV) sulfate dihydrate, Sn(SO<sub>4</sub>)<sub>2</sub>·2H<sub>2</sub>O, was prepared in a reflux of sulfuric acid under oxidizing conditions. Its crystal structure was determined from powder synchrotron X-ray diffraction data and is constructed of (100) layers of [SnO<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>] octa-hedra (point group symmetry 1) corner-connected by sulfate tetra-hedra. Hydrogen bonds of moderate strength between the water mol-ecules and sulfate O atoms hold the layers together.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241179"},"PeriodicalIF":0.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701753/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142961012","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}
Pub Date : 2024-12-10eCollection Date: 2024-12-01DOI: 10.1107/S2414314624011684
Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich
The cation of the title salt, C15H14N3O3+·Br-, has a dihedral angle of 24.26 (6)° between its fused imidazole and 4-nitro-phenyl rings and the N-C-C-O torsion angle associated with the hy-droxy-ethyl substituent is 60.15 (17)°. In the crystal, the bromide ions act as double acceptors for hydrogen bonds from a hydroxyl group (O-H⋯Br) and a fused imidazolium moiety (C-H⋯Br). Additionally, C-H⋯O hydrogen bonds between the phenyl group and hydroxyl oxygen atom create a two-dimensional supra-molecular network extending diagonally in the crystallographic bc plane.
{"title":"3-(2-Hy-droxy-eth-yl)-1-(4-nitro-phen-yl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium bromide.","authors":"Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich","doi":"10.1107/S2414314624011684","DOIUrl":"https://doi.org/10.1107/S2414314624011684","url":null,"abstract":"<p><p>The cation of the title salt, C<sub>15</sub>H<sub>14</sub>N<sub>3</sub>O<sub>3</sub> <sup>+</sup>·Br<sup>-</sup>, has a dihedral angle of 24.26 (6)° between its fused imidazole and 4-nitro-phenyl rings and the N-C-C-O torsion angle associated with the hy-droxy-ethyl substituent is 60.15 (17)°. In the crystal, the bromide ions act as double acceptors for hydrogen bonds from a hydroxyl group (O-H⋯Br) and a fused imidazolium moiety (C-H⋯Br). Additionally, C-H⋯O hydrogen bonds between the phenyl group and hydroxyl oxygen atom create a two-dimensional supra-molecular network extending diagonally in the crystallographic <i>bc</i> plane.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241168"},"PeriodicalIF":0.0,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701757/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960937","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}
Pub Date : 2024-12-03eCollection Date: 2024-12-01DOI: 10.1107/S2414314624011520
Pierre Koch, Dieter Schollmeyer
The title compound C22H17ClN2, also named as TRAM-34, crystallizes in the monoclinic space group P21/n. The dihedral angles between the pyrazole ring and the three six-membered rings are 62.28 (9), 69.48 (9) and 71.30 (9)°.
{"title":"1-[(2-Chloro-phen-yl)di-phenyl-meth-yl]-1<i>H</i>-pyrazole.","authors":"Pierre Koch, Dieter Schollmeyer","doi":"10.1107/S2414314624011520","DOIUrl":"https://doi.org/10.1107/S2414314624011520","url":null,"abstract":"<p><p>The title compound C<sub>22</sub>H<sub>17</sub>ClN<sub>2</sub>, also named as TRAM-34, crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub>/n. The dihedral angles between the pyrazole ring and the three six-membered rings are 62.28 (9), 69.48 (9) and 71.30 (9)°.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241152"},"PeriodicalIF":0.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701755/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960934","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}
Pub Date : 2024-12-03eCollection Date: 2024-12-01DOI: 10.1107/S2414314624011441
Dieter Schollmeyer, Paul Jirsch, Heiner Detert
The title compound, C12H20O4, was prepared from α-pinene in three steps. The ester and acid moieties are cis on the slightly folded cyclo-butane ring. In the crystal, carb-oxy-lic acid bound dimers form layers parallel to (202).
{"title":"<i>rac</i>-2-{3-[1-(Acet-yloxy)eth-yl]-2,2-di-methyl-cyclobut-yl}acetic acid.","authors":"Dieter Schollmeyer, Paul Jirsch, Heiner Detert","doi":"10.1107/S2414314624011441","DOIUrl":"https://doi.org/10.1107/S2414314624011441","url":null,"abstract":"<p><p>The title compound, C<sub>12</sub>H<sub>20</sub>O<sub>4</sub>, was prepared from α-pinene in three steps. The ester and acid moieties are <i>cis</i> on the slightly folded cyclo-butane ring. In the crystal, carb-oxy-lic acid bound dimers form layers parallel to (202).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 12","pages":"x241144"},"PeriodicalIF":0.0,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701758/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142960913","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}
Pub Date : 2024-11-28eCollection Date: 2024-11-01DOI: 10.1107/S2414314624011386
Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich
The mol-ecular structure of the title salt, C11H12N3O3+·Br-, reveals near co-planarity between the the imidazole and 4-nitro-benzene moieties with a dihedral angle of 8.99 (14)° between their planes. A prominent feature in the mol-ecular packing is the bromide anion acting as a double acceptor for O-H⋯Br and C-H⋯Br hydrogen-bonds, leading to a linear chain propagating along [110]. The crystal studied was refined as an inversion twin, with the minor component = 0.081 (8).
{"title":"3-(2-Hy-droxy-eth-yl)-1-(4-nitro-phen-yl)-1<i>H</i>-imidazol-3-ium bromide.","authors":"Halliru Ibrahim, Sizwe J Zamisa, Muhammad D Bala, Pinkie Ntola, Holger B Friedrich","doi":"10.1107/S2414314624011386","DOIUrl":"10.1107/S2414314624011386","url":null,"abstract":"<p><p>The mol-ecular structure of the title salt, C<sub>11</sub>H<sub>12</sub>N<sub>3</sub>O<sub>3</sub> <sup>+</sup>·Br<sup>-</sup>, reveals near co-planarity between the the imidazole and 4-nitro-benzene moieties with a dihedral angle of 8.99 (14)° between their planes. A prominent feature in the mol-ecular packing is the bromide anion acting as a double acceptor for O-H⋯Br and C-H⋯Br hydrogen-bonds, leading to a linear chain propagating along [110]. The crystal studied was refined as an inversion twin, with the minor component = 0.081 (8).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241138"},"PeriodicalIF":0.0,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618875/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796761","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}