Information card for entry 2226715

Structure parameters

• Chemical name: 6-Nitrobenzimidazolium dihydrogen phosphate 6-nitrobenzimidazole solvate dihydrate
• Formula: C14 H17 N6 O10 P
• Calculated formula: C14 H17 N6 O10 P
• SMILES: P(=O)(O)(O)[O-].O=N(=O)c1cc2[nH]c[nH+]c2cc1.O=N(=O)c1cc2nc[nH]c2cc1.O.O
• Title of publication: 6-Nitrobenzimidazolium dihydrogen phosphate 6-nitrobenzimidazole solvate dihydrate
• Authors of publication: Shao, Zhi-Dong; Jiang, Xiao; Lan, Shao-Min; Di, Wen-Jing; Liang, Yun-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1757 - o1758
• a: 9.4683 ± 0.0019 Å
• b: 9.99 ± 0.002 Å
• c: 11.407 ± 0.002 Å
• α: 90.73 ± 0.03°
• β: 107.1 ± 0.03°
• γ: 111.66 ± 0.03°
• Cell volume: 949.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes