Information card for entry 8103115

Structure parameters

• Chemical name: bis[2'2-(1,4-butanediyl)bis(3H-benzimidazolium)] bis[di(2-carboxy-benzoate)] dihydrate
• Formula: C34 H34 N4 O10
• Calculated formula: C34 H34 N4 O10
• Title of publication: Crystal structure of 2,2'-(1,4-butanediyl)bis(3H-benzimidazolium) bis(2-carboxybenzoate) dihydrate, [C18H20N4][C8H5O4]2 · 2H2O
• Authors of publication: Pu-Hong Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 103
• a: 16.538 ± 0.005 Å
• b: 14.588 ± 0.004 Å
• c: 14.76 ± 0.004 Å
• α: 90°
• β: 118.765 ± 0.004°
• γ: 90°
• Cell volume: 3121.5 ± 1.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No