Information card for entry 2015304

Structure parameters

• Chemical name: trans-Dichlorotetrabenzimidazolecadmium(II) tetrabenzimidazole
• Formula: C56 H48 Cd Cl2 N16
• Calculated formula: C56 H48 Cd Cl2 N16
• SMILES: c1[n](c2c(cccc2)[nH]1)[Cd](Cl)(Cl)([n]1c[nH]c2c1cccc2)([n]1c[nH]c2c1cccc2)[n]1c[nH]c2c1cccc2.c1nc2c([nH]1)cccc2.c1nc2c([nH]1)cccc2.c1nc2c([nH]1)cccc2.c1nc2c([nH]1)cccc2
• Title of publication: <i>trans</i>-Dichlorotetrabenzimidazolecadmium(II) tetrabenzimidazole: a three-dimensional supramolecular structure built from C—H···π, N—H···Cl and N—H···N hydrogen bonds
• Authors of publication: Feng, Si-Si; Lu, Li-Ping; Zhu, Miao-Li; Li, Li; Wang, Shu-Xia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m180 - m182
• a: 17.0805 ± 0.0018 Å
• b: 17.0805 ± 0.0018 Å
• c: 9.2818 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2707.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes