Acta Crystallographica Section E: Crystallographic Communications最新文献

英文中文

Crystal structure and Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks of C-anthracen-9-yl-N-methyl aldonitrone c -蒽-9-酰基-n -甲基醛-硝基酮的晶体结构和赫希菲尔德表面分析、晶体空洞、相互作用能计算和能量框架。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-29 DOI: 10.1107/S2056989026000599

Jamal Lasri , Mohamed M. Zayed , Yaseen A. Almehmadi , Naser E. Eltayeb , Tuncer Hökelek , Aidan P. McKay

The title compound contains an almost planar anthracene ring system. In the crystal, intermolecular bifurcated C—H⋯O hydrogen bonds link the molecules into infinite chains along the a-axis direction and π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture.

The title compound (systematic name: 1-anthracen-9-yl-N-methylmethanimine oxide), C₁₆H₁₃NO, contains an almost planar anthracene ring system [r.m.s. deviation = 0.021 (1) Å]. In the crystal, intermolecular bifurcated C—H⋯O hydrogen bonds link the molecules into infinite chains along the a-axis direction. The π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (54.5%), H⋯C/C⋯H (23.7%), H⋯O/O⋯H (10.6%) and C⋯C (9.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å³ and 6.57%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization largely depends on dispersion energy contributions. Hydrogen bonding, π–π and van der Waals interactions, together with the dispersion energy contributions, are the dominant interactions in the crystal packing.

标题化合物（系统名称：1-蒽-9-基- n-甲基-甲基氧化亚胺）C16H13NO含有一个几乎平面的蒽环体系[r.m.s]。偏差= 0.021 (1)Å]。在晶体中，分子间分叉的C-H⋯O氢键沿着a轴方向将分子连接成无限链。相邻分子苯环之间的π-π堆叠相互作用有助于巩固三维结构。晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H⋯H (54.5%), H⋯C/C⋯H (23.7%), H⋯O/O⋯H（10.6%）和C⋯C（9.8%）相互作用。计算得到晶体空洞体积为76.07 Å3，自由空间百分比为6.57%，说明晶体填料中不存在较大的空洞。对静电、色散和总能量框架的评价表明，稳定性很大程度上取决于色散能量的贡献。氢键、π-π和范德华相互作用以及色散能的贡献是晶体填充的主要相互作用。

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引用次数: 0

Synthesis and structure of catena-poly[[[bis(pyridin-2-yl)amine]cadmium(II)]-di-μ2-azido] 链链聚[[[双-（吡啶-2-基）胺]-镉（II）]-二μ2-叠氮]的合成与结构

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-16 DOI: 10.1107/S2056989026000289

Zouaoui Setifi , Fatima Setifi , Joel T. Mague , Mohammed Hadi Al-Douh

The title compound, [Cd(N₃)₂(C₁₀H₉N₃)]_n, was prepared solvothermally and characterized crystallographically. In the crystal, adjacent polymeric chains are linked into layers via N—H⋯N hydrogen bonds.

In the title compound, [Cd(N₃)₂(C₁₀H₉N₃)]_n, the cadmium(II) ion displays a distorted CdN₆ octahedral geometry arising from one bidentate ligand and four azide ions and forms zigzag polymeric [100] chains via the bridging azide ions, both of which show μ_1,1 (end-on) coordination. Adjacent chains are linked into layers via N—H⋯N hydrogen bonds. Hirshfeld surface analysis was used to quantify the intermolecular interactions.

在标题化合物[Cd(N3)2(C10H9N3)] n中，镉（II）离子由1个双齿配体和4个叠氮化物离子组成畸变CdN6八面体，并通过叠氮化物离子桥接形成之字形聚合物[100]链，两者均表现出μ1,1（端对端）配位。相邻的链通过N- h⋯N氢键连接成层。Hirshfeld表面分析用于定量测定分子间相互作用。

引用次数: 0

ZnPCl7: a compositionally and structurally unprecedented metal–phosphorus halide ZnPCl7：一种成分和结构上前所未有的金属磷卤化物。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-20 DOI: 10.1107/S2056989026000174

Hyeonjin Seo , Seung-Tae Hong

The reaction of ZnCl₂ with PCl₅ in a 1:1 molar ratio at 623 K produced single crystals of ZnPCl₇, which crystallizes in the orthorhombic space group Ama2. Its extended structure features isolated [PCl₄]⁺ tetrahedra and one-dimensional chains of corner-sharing ZnCl₂Cl_2/2 tetrahedra.

The synthesis and crystal structure of an unprecedented compound, zinc phosphorus heptachloride or catena-poly[phosphorus tetrachloride [[dichloridozinc]-μ-chlorido]], ZnPCl₇ or {[PCl₄][ZnCl₃]}_n, are reported. The reaction of ZnCl₂ with PCl₅ in a 1:1 molar ratio at 623 K produced single crystals of ZnPCl₇, which crystallizes in the orthorhombic space group Ama2. The Zn and P atoms lie on crystallographic mirror planes, as do four of the Cl atoms. One Cl atom lies on a twofold axis and one occupies a general position. Its extended structure features isolated [PCl₄]⁺ tetrahedra and one-dimensional chains of corner-sharing ZnCl₂Cl_2/2 tetrahedra. Bond-valence sum calculations support the assignment of formal oxidation states. This discovery extends the compositional and structural landscape of mixed-metal halides.

报道了一种前所未有的化合物磷酸七氯锌或链状聚磷酸四氯锌[[二氯-锌]-μ-氯]]、ZnPCl7或{[PCl4][ZnCl3]} n的合成和晶体结构。在623 K下，ZnCl2与PCl5以1:1的摩尔比反应，生成ZnPCl7单晶，结晶在正交方阵空间群Ama2中。Zn和P原子位于晶体镜像平面上，四个Cl原子也是如此。一个氯原子位于双轴上，另一个占据一般位置。其扩展结构具有分离的[PCl4]+四面体和共角的ZnCl2Cl2/2四面体一维链。键价和计算支持形式氧化态的分配。这一发现扩展了混合金属卤化物的组成和结构景观。

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引用次数: 0

Crystal structure, Hirshfeld surface and crystal void analysis of (1Z)-1-[(E)-2-(2H-1,3-benzodioxol-5-ylmethylidene)hydrazin-1-ylidene]-1,2-dihydrophthalazine （1Z）-1-[(E)-2-（2h -1,3-苯二酚-5-基甲基二烯）肼-1-基二烯]-1,2-二氢酞菁的晶体结构、Hirshfeld表面和晶体空洞分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-23 DOI: 10.1107/S2056989026000538

Meiyazhagan Manvizhi , Srinivasan Senthilkumar , Sivashanmugam Selvanayagam

The main supramolecular motif in the packing of the title compound is the formation of N—H⋯N and C—H⋯N hydrogen-bonded chains extending parallel to [001].

The title compound, C₁₆H₁₂N₄O₂, crystallizes in the tetragonal space group I4₁/a with one molecule in the asymmetric unit. The 2H-1,3-benzodioxole ring is almost planar [maximum deviation of −0.039 (3) Å] and makes a dihedral angle of 11.25 (5)° with the 1,2-dihydrophthalazine moiety. An intramolecular N—H⋯N hydrogen bond stabilizes the molecular conformation. Intermolecular N—H⋯N hydrogen bonds, as well as C—H⋯N hydrogen bonds, lead to the formation of supramolecular chains extending parallel to [001]. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most to the crystal packing (37.4%). The volume of the crystal voids and the percentage of free space were calculated to be 614.55 Å³ and 11.5%, respectively.

标题化合物C16H12N4O2在四角形空间基I41/a中结晶，其中一个分子在不对称单元中结晶。2h -1,3-苯并二恶唑环几乎呈平面状[最大偏差为-0.039 (3)Å]，与1,2-二氢-酞嗪部分成11.25(5)°的二面角。分子内的N- h⋯N氢键稳定了分子构象。分子间的N- h⋯N氢键，以及C-H⋯N氢键，导致形成平行延伸至[001]的超分子链。分子间相互作用被quantified并使用Hirshfeld表面分析进行分析，揭示H⋯H相互作用对晶体堆积的贡献最大（37.4%）。计算得到晶体空洞体积和自由空间百分比分别为614.55 Å3和11.5%。

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引用次数: 0

Crystal structures of (S)-(−)-1-(4-chlorophenyl)-N-[(pyridin-2-yl)methylidene]ethan-1-amine and its cis-dichlorido{(S)-(−)-1-(4-chlorophenyl)-N-[(pyridin-2-yl)methylidene]ethan-1-amine}palladium(II) complex (S)-(-)-1-（4-氯-苯基）- n-[（吡啶-2-基）甲基二烯]乙二胺及其顺式二氯-{(S)-(-)-1-（4-氯-苯基）- n-[（吡啶-2-基）甲基二烯]乙二胺}钯（II）配合物的晶体结构

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-08 DOI: 10.1107/S2056989025011430

Teresa Pacheco-Álvarez , Alejandro Yañez-Cabrera , C. Claudia P. Villamizar , Pankaj Sharma , Bertin Anzaldo , Angel Mendoza , Guadalupe Hernández Téllez

Both title compounds crystallize in Sohnke space groups. The ligand crystallizes in P2₁, and the complex in P2₁2₁2₁, with the Pd^II atom in a slightly distorted square-planar environment.

One of the title compounds, the chiral Schiff base (S)-(−)-1-(4-chlorophenyl)-N-[(pyridin-2-yl)methylidene]ethan-1-amine (C₁₄H₁₃ClN₂) crystallizes in the monoclinic Sohncke space group P2₁ with one molecule in the asymmetric unit. The ligand is obtained by condensation of (S)-(−)-1-(4-chlorophenyl)ethan-1-amine with 2-pyridinecarboxaldehyde. Its palladium(II) chloride complex, cis-dichlorido{(S)-(−)-1-(4-chlorophenyl)-N-[(pyridin-2-yl)methylidene]ethan-1-amine-κ²N,N′}palladium(II), [PdCl₂(C₁₄H₁₃ClN₂)], crystallizes in the orthorhombic Sohncke space group P2₁2₁2₁, with one molecule in the asymmetric unit. The central Pd^II atom adopts a slightly distorted square-planar coordination environment, defined by two nitrogen donors (pyridyl-N and imine-N) and two chlorido ligands in a cis arrangement.

其中，手性席夫碱(S)-(-)-1-（4-氯-苯基）- n-[（吡啶-2-基）甲基二烯]-1-胺（C14H13ClN2）在单斜Sohncke空间群P21中结晶，在不对称单元中有一个分子。该配体由(S)-(-)-1-（4-氯-苯基）乙二胺与2-吡啶-甲醛缩合而成。钯（II）氯配合物顺式二氯-{(S)-(-)-1-（4-氯-苯基）-N-[（吡啶-2-基）甲基二烯]乙比1-胺-κ2 N，N′}钯（II）， [PdCl2(C14H13ClN2)]在邻方正Sohncke空间群P212121中结晶，在不对称单元中有1个分子。中心PdII原子采用轻微扭曲的方平面配位环境，由两个氮给体（pyridyl-N和亚胺- n）和两个氯基配体顺式排列定义。

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引用次数: 0

Crystal structure and Hirshfeld surface analysis of 1-(2-chloroacetyl)-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one 1-（2-氯乙酰基）-3-甲基-2,6-双-（4-甲基苯基）胡椒碱-4-酮的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-08 DOI: 10.1107/S2056989026000083

Sivagnanam Divyabharathi , Krishnan Rajeswari , Thankakan Vidhyasagar , Sivashanmugam Selvanayagam

In the title compound, the crystal packing features C—H⋯Cl hydrogen bonds, which form R₂²(12) graph-set motifs.

In the crystal structure of the title compound, C₂₂H₂₄ClNO₂, the piperidine ring adopts a boat conformation. Intra- and intermolecular C—H⋯Cl hydrogen bonds are observed. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis, revealing that H⋯H interactions contribute most to the crystal packing (56.1%).

在标题化合物C22H24ClNO2的晶体结构中，哌啶环呈船形构象。观察到分子内和分子间的C-H⋯Cl氢键。分子间相互作用被quantified并使用Hirshfeld表面分析进行分析，揭示H⋯H相互作用对晶体堆积的贡献最大（56.1%）。

引用次数: 0

Crystal structure of 2-oxo-2H-chromen-7-yl trifluoromethanesulfonate 2-氧- 2h -铬-7-基三氟甲烷磺酸盐的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-29 DOI: 10.1107/S205698902600071X

Navneet Goyal , Rafia Rashid , Xiaodong Zhang , Abha Verma , Rami A. Al-Horani , James P. Donahue

The title compound, 2-oxo-2H-chromen-7-yl-trifluoromethanesulfonate, crystallizes as closely associated pairs across an inversion center, these dyads then forming steps in a staircase packing arrangement in the direction of the b axis. Efficient crystal packing is assisted by a dense network of C—H⋯O intermolecular contacts.

Crystalline 2-oxo-2H-chromen-7-yl trifluoromethanesulfonate, C₁₀H₅F₃O₅S, forms in the monoclinic space group C2/c as pseudoplanar dyads about an inversion center, with close packing assisted by intermolecular C—H⋯O contacts of 2.38 Å. These dyads are arranged into a staircase pattern where the direction and pitch of the staircase are aligned with the b axis. Between adjacent stacks, molecules are related by a 2₁ axis and held in place by a herringbone-like network of additional intermolecular C—H⋯O contacts of 2.35 Å.

结晶2-氧- 2h -铬-7-基三氟甲烷磺酸盐，C10H5F3O5S，在单斜空间群C2/c中形成围绕反转中心的伪平面二联体，在分子间c - h⋯O接触2.38 Å的辅助下紧密堆积。这些对偶排列成一个楼梯图案，其中楼梯的方向和间距与b轴对齐。在相邻的层叠之间，分子由21轴相连，并由额外的分子间C-H⋯O接触2.35 Å的人字形网络保持在原位。

引用次数: 0

Synthesis and structure of 2-amino-4-nitro-1H-imidazol-3-ium chloride 2-氨基-4-硝基- 1h -咪唑-3-氯化铵的合成与结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2025-01-23 DOI: 10.1107/S2056989025011399

Jun Yuan , Liping Lin , Xinzhi Wang , Ling Qin , Xiao Li , Guanchao Lan , Lizhen Chen , Jianlong Wang

Single crystals of 2-amino-4-nitroimidazole hydrochloride were synthesized by slow evaporation and characterized by X-ray diffraction. The crystal structure features a planar imidazolium cation and a chloride anion, forming a three-dimensional supramolecular network via N—H⋯Cl and N—H⋯O hydrogen bonds.

Single crystals of 2-amino-4-nitro-1H-imidazol-3-ium chloride, C₃H₅N₄O₂⁺·Cl⁻, were synthesized by slow evaporation and characterized by X-ray diffraction. The crystal structure features a planar imidazolium cation and a chloride anion, forming a three-dimensional supramolecular network via N—H⋯Cl and N—H⋯O hydrogen bonds. Hirshfeld surface analysis reveals that O⋯H/H⋯O contacts (28.7%) and Cl⋯H/H⋯Cl interactions (24.2%) dominate the intermolecular packing, with C⋯O/O⋯C contacts (5.1%) indicating significant C—H⋯O hydrogen-bonding contributions. Additional consolidation arises from van der Waals interactions (H⋯H, 13.4%), while π–π stacking remains negligible. The synergy of strong hydrogen bonds and weaker interactions underpins the robust supramolecular architecture, providing insights into crystal engineering strategies for nitroimidazole-based functional materials.

采用慢蒸发法制备了2-氨基-4-硝基- 1h -咪唑-3-氯化铵单晶C3H5N4O2 +·Cl-，并用x射线衍射对其进行了表征。晶体结构具有平面咪唑阳离子和氯阴离子，通过N-H⋯Cl和N-H⋯O氢键形成三维超分子网络。Hirshfeld表面分析显示，O⋯H/H⋯O接触（28.7%）和Cl⋯H/H⋯Cl相互作用（24.2%）在分子间填充中占主导地位，C⋯O/O⋯C接触（5.1%）表明显著的C-H⋯O氢键贡献。额外的固结来自范德华相互作用（H⋯H, 13.4%），而π-π堆积仍然可以忽略不计。强氢键和弱相互作用的协同作用支撑了强大的超分子结构，为硝基咪唑基功能材料的晶体工程策略提供了见解。

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引用次数: 0

Synthesis and structure of 2,4-bis(2,6-dimethyl-4H-pyran-4-ylidene)-3-oxopentanedinitrile, an unexpected product of a Knoevenagel condensation reaction Knoevenagel缩合反应意外产物2,4-二-（2,6-二甲基- 4h -吡喃-4-基烯）-3-氧-五-二腈的合成与结构

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-23 DOI: 10.1107/S2056989026000587

Antonio Carella , Emmanuele Parisi , Vincenzo Piccialli , Roberto Centore

The crysstal structure of an unexpected product of the Knoevenagel condensation between 2,6-dimethyl-γ-pyrone and cyanoacetic acid in the presence of acetic anhydride and piperidine as catalyst is reported and a mechanism for the reaction is proposed.

The title compound, C₁₉H₁₆N₂O₃, was the unexpected product of the Knoevenagel condensation between 2,6-dimethyl-γ-pyrone and cyanoacetic acid in the presence of acetic anhydride and piperidine as catalyst. The molecule is formed by two almost planar 2,6-dimethyl-4H-pyran-4-cyanoylidene halves connected by the central carbonyl group. The two halves are not coplanar, the dihedral angle between their planes being 47.51 (3)°. The packing shows the formation of (001) sheets of molecules held together by weak C—H⋯N and C—H⋯O hydrogen bonds. A mechanism for the reaction is proposed.

标题化合物C19H16N2O3是2,6-二甲基-γ-吡喃酮与氰基乙酸在乙酸酐和哌啶催化下发生Knoevenagel缩合反应的意外产物。该分子是由两个几乎是平面的2,6-二甲基- 4h -吡喃-4-氰基-二烯半分子由中心羰基连接而成。两半不共面，平面间的二面角为47.51(3)°。包装显示了（001）片分子的形成，由弱的C-H⋯N和C-H⋯O氢键结合在一起。提出了该反应的机理。

引用次数: 0

Crystal structure of catena-poly[[tetraaquamanganese(II)]-μ-1,5-dihydroxynaphthalene-2,6-dicarboxylato] 链链-聚[[四水甘烷（II）]-μ-1,5-二羟基萘-2,6-二羧基-ato]的晶体结构。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2026-02-01 Epub Date: 2026-01-20 DOI: 10.1107/S205698902600040X

Hitoshi Kumagai , Nobuhiro Ogihara

The Mn^II ions in the title compound are bridged by the H₂dondc²⁻ (H₂dondc²⁻ is 1,5-dihydroxynaphthalene-2,6-dicarboxylate) ligand to form a one-dimensional chain. The chains are further connected by π–π interactions, forming a three-dimensional network.

The title compound, [Mn(H₂dondc)(H₂O)₄]_n or [Mn(C₁₂H₆O₆)(H₂O)₄]_n, was synthesized by the reaction of manganese(II) chloride (MnCl₂), 1,5-dihydroxynaphthalene-2,6-dicarboxylic acid (H₄dondc) and lithium hydroxide (LiOH). The asymmetric unit comprises half of an Mn^II ion, half of a 1,5-dihydroxynaphthalene-2,6-dicarboxylate dianion (H₂dondc²⁻) and two water molecules. The Mn^II ion is located on a crystallographic inversion center and exhibits a six-coordinated MnO₆ octahedral geometry. The octahedron is comprised of two oxygen atoms from the two H₂dondc²⁻ ligands and four oxygen atoms from the water molecules. The carboxylate group and naphthalene moiety lie almost coplanar to each other and show a monodentate coordination to the Mn^II ion. The planar H₂dondc²⁻ ligands bridge Mn^II ions to form a one-dimensional chain along the diagonal direction of the b and c axes. In the crystal, there are two types of intra-chain hydrogen-bonding interactions. The first is between the phenolic hydroxyl groups and carboxylate groups. The phenolic hydroxyl groups of the ligand are protonated and act as intra-chain hydrogen-bonding donors to coordinated oxygen atoms of the carboxylate groups. The other is between coordinated water molecules and non-coordinated oxygen atoms of the carboxylate groups. The parallel chains are connected not only by inter-chain hydrogen-bonding interactions between coordinated water molecules and phenolic hydroxyl groups but also by inter-chain hydrogen-bonding interactions between coordinated water molecules to give two-dimensional networks. The chains are further connected by inter-chain π–π stacking interactions between the naphthalene moieties.

以氯化锰（MnCl2）、1,5-二氢萘-2,6-二碳氧酸（H4dondc）和氢氧化锂（LiOH）为原料，合成了标题化合物[Mn(H2dondc)(H2O)4] n或[Mn(C12H6O6)(H2O)4] n。不对称单元由一半的MnII离子、一半的1,5-二氢萘-2,6-二羧酸离子（H2dondc2-）和两个水分子组成。MnII离子位于晶体学反转中心，呈现六配位MnO6八面体几何结构。八面体由两个H2dondc2-配体中的两个氧原子和四个水分子中的氧原子组成。羧酸基与萘基几乎共面，与MnII离子呈单齿配位。平面H2dondc2-配体桥接MnII离子，沿b轴和c轴的对角线方向形成一维链。在晶体中，有两种类型的链内氢键相互作用。第一个是在酚羟基和羧酸基团之间。配体的酚羟基被质子化，并作为链内氢键的供体给羧酸基的配位氧原子。另一种是在配位的水分子和羧酸基的非配位氧原子之间。平行链不仅通过配位水分子与酚羟基之间的链间氢键相互作用连接，而且通过配位水分子之间的链间氢键相互作用连接，形成二维网络。这些链通过萘基团之间的链间π-π堆叠相互作用进一步连接。

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