Information card for entry 2242601

Structure parameters

• Chemical name: 2-Isopropyl-6-methyl-4-oxo-3,4-dihydropyrimidin-1-ium 2-carboxy-4,6-dinitrophenolate monohydrate
• Formula: C15 H18 N4 O9
• Calculated formula: C15 H18 N4 O9
• SMILES: [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O.O=c1[nH]c([nH+]c(c1)C)C(C)C.O
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 6.6691 ± 0.0003 Å
• b: 11.3831 ± 0.0004 Å
• c: 12.29 ± 0.0005 Å
• α: 89.727 ± 0.002°
• β: 76.771 ± 0.002°
• γ: 76.93 ± 0.002°
• Cell volume: 883.62 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No