Information card for entry 8102687

Structure parameters

• Formula: C10 H17 N3 O4
• Calculated formula: C10 H17 N3 O4
• SMILES: O=C(O)c1nc([nH]c1C(=O)[O-])CCC.[NH2+](C)C
• Title of publication: Crystal structure of dimethylamonium hydrogen 2-propyl-4,5-imidazoledicarboxylate, [C2H8N][C8H9N2O4]
• Authors of publication: Jian-Ge Wang; Jian-Hua Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 325
• a: 9.179 ± 0.0014 Å
• b: 15.203 ± 0.002 Å
• c: 9.2891 ± 0.0014 Å
• α: 90°
• β: 112.015 ± 0.002°
• γ: 90°
• Cell volume: 1201.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No