Information card for entry 2216046

Structure parameters

• Chemical name: 2,2',2'',2'''-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetrabenzimidazolium tetrakis(perchlorate) dihydrate
• Formula: C38 H48 Cl4 N10 O20
• Calculated formula: C38 H48 Cl4 N10 O20
• SMILES: C(COCCN(Cc1[nH]c2c(cccc2)[nH+]1)Cc1[nH]c2ccccc2[nH+]1)OCCN(Cc1[nH]c2ccccc2[nH+]1)Cc1[nH]c2ccccc2[nH+]1.O.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: 2,2',2'',2'''-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetrabenzimidazolium tetrakis(perchlorate) dihydrate
• Authors of publication: Zhou, Chun-Shan; Pei, Ya-Mei; Meng, Xiang-Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4334 - o4335
• a: 10.6093 ± 0.0007 Å
• b: 17.6593 ± 0.0012 Å
• c: 14.0164 ± 0.0008 Å
• α: 90°
• β: 112.238 ± 0.001°
• γ: 90°
• Cell volume: 2430.7 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes