Information card for entry 1543543

Structure parameters

• Chemical name: Bis(2-amino-1-methyl-4-oxo-1<i>H</i>-imidazol-3-ium) 3-nitrobenzene-1,2-dioate monohydrate
• Formula: C16 H21 N7 O9
• Calculated formula: C16 H21 N7 O9
• SMILES: O=C([O-])c1c(cccc1N(=O)=O)C(=O)[O-].O=C1NC(=[N+](C1)C)N.O=C1NC(=[N+](C1)C)N.O
• Title of publication: Bis(creatininium) 3-nitrophthalate monohydrate
• Authors of publication: Thayanithi, V.; Kumar, P. Praveen; Gunasekaran, B.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160989
• a: 7.6682 ± 0.0003 Å
• b: 16.5504 ± 0.0006 Å
• c: 16.2358 ± 0.0007 Å
• α: 90°
• β: 93.775 ± 0.001°
• γ: 90°
• Cell volume: 2056.04 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No