Information card for entry 2206045

Structure parameters

• Chemical name: 2,2'-{2,11-Bis[(3H-1,3-benzimidazol-1-ium-2-yl)methyl]-5,8-dioxa- 2,11-diazadodecane-1,12-diyl}bis(3H-1,3-benzimidazol-1-ium) dichloride diperchlorate methanol disolvate
• Formula: C40 H52 Cl4 N10 O12
• Calculated formula: C40 H52 Cl4 N10 O12
• SMILES: C(c1[nH]c2c(cccc2)[nH+]1)N(Cc1[nH]c2c([nH+]1)cccc2)CCOCCOCCN(Cc1[nH]c2c(cccc2)[nH+]1)Cc1[nH]c2c([nH+]1)cccc2.OC.[O-]Cl(=O)(=O)=O.[Cl-].OC.[O-]Cl(=O)(=O)=O.[Cl-]
• Title of publication: 2,2'-{2,11-Bis[(3<i>H</i>-1,3-benzimidazol-1-ium-2-yl)methyl]-5,8-dioxa-2,11-diazadodecane-1,12-diyl}bis(3<i>H</i>-1,3-benzimidazol-1-ium) dichloride diperchlorate methanol disolvate
• Authors of publication: Qin, Shi-Dong; Feng, Si-Si; Zhang Hong-Mei; Yang, Pin; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1574 - o1576
• a: 14.043 ± 0.002 Å
• b: 12.4625 ± 0.0017 Å
• c: 15.147 ± 0.002 Å
• α: 90°
• β: 107.328 ± 0.002°
• γ: 90°
• Cell volume: 2530.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes