Information card for entry 8104862

Structure parameters

• Common name: 2-hydroxymethyl-imidazole-4,5-dicarboxylic acid monohydrate
• Chemical name: 2-hydroxymethyl-imidazole-4,5-dicarboxylic acid monohydrate
• Formula: C6 H8 N2 O6
• Calculated formula: C6 H8 N2 O6
• Title of publication: The crystal structure of 5-carboxy-2-(hydroxymethyl)-1H-imidazol-3-ium-4-carboxylate, C6H8N2O6
• Authors of publication: Clark, Candyce R.; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 471 - 473
• a: 7.4709 ± 0.0004 Å
• b: 14.2051 ± 0.0009 Å
• c: 7.3198 ± 0.0004 Å
• α: 90°
• β: 97.096 ± 0.004°
• γ: 90°
• Cell volume: 770.86 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No