Information card for entry 2207026

Structure parameters

• Chemical name: N,N'-Bis(benzimidazol-1-ium-2-ylmethyl)-N,N'-bis(benzimidazol-2- ylmethyl)cyclohexane-1,2-trans-diamine bis(perchlorate) dihydrate
• Formula: C38 H44 Cl2 N10 O10
• Calculated formula: C38 H44 Cl2 N10 O10
• SMILES: [C@@H]1(CCCC[C@@H]1N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1)N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1.[C@H]1(CCCC[C@H]1N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1)N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: <i>N</i>,<i>N</i>'-Bis(benzimidazol-1-ium-2-ylmethyl)-<i>N</i>,<i>N</i>'-bis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine bis(perchlorate) dihydrate
• Authors of publication: Li, Ji; Meng, Xiang-Gao; Liao, Zhan-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3421 - o3423
• a: 16.4609 ± 0.001 Å
• b: 17.6108 ± 0.0011 Å
• c: 13.8677 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4020.1 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes