Information card for entry 2204260

Structure parameters

• Formula: C14 H15 N3 O9
• Calculated formula: C14 H15 N3 O9
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.Oc1cc(C[NH3+])ccc1O.O
• Title of publication: 3,4-Dihydroxybenzylammonium 3,5-dinitrobenzoate monohydrate
• Authors of publication: Ohba, Shigeru; Ito, Yoshikatsu; Arimoto, Satoru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1835 - o1836
• a: 14.546 ± 0.003 Å
• b: 15.065 ± 0.004 Å
• c: 6.93 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1518.6 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0896
• 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