Information card for entry 2210515

Structure parameters

• Chemical name: 2,2'-(1,2-dihydroxyethane-1,2-diyl)bis(benzimidazolylium) dinitrate
• Formula: C16 H16 N6 O8
• Calculated formula: C16 H16 N6 O8
• SMILES: [C@@H](c1[nH]c2c([nH+]1)cccc2)(O)[C@H](c1[nH]c2ccccc2[nH+]1)O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Racemic 2,2'-(1,2-dihydroxyethane-1,2-diyl)bis(benzimidazolium) dinitrate
• Authors of publication: Shen, Qiong; Shen, Xing-Can; Zeng, Ming-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4523 - o4524
• a: 13.12 ± 0.002 Å
• b: 7.596 ± 0.001 Å
• c: 10.391 ± 0.002 Å
• α: 90°
• β: 116.357 ± 0.003°
• γ: 90°
• Cell volume: 927.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes