Information card for entry 8102477

Structure parameters

• Chemical name: (±)-2-imidazol-1-ylsuccinic acid, C~7~H~8~N~2~O~4~
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: n1(cc[nH+]c1)C(C(=O)[O-])CC(=O)O
• Title of publication: Crystal structure of (±)-2-imidazol-1-ylsuccinic acid, C7H8N2O4
• Authors of publication: Ying-Xue Zhi; Jun Hu; Jian-You Chen; Jing-Zhong Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 3
• Pages of publication: 489
• a: 7.649 ± 0.002 Å
• b: 7.493 ± 0.002 Å
• c: 13.77 ± 0.002 Å
• α: 90°
• β: 96.73 ± 0.02°
• γ: 90°
• Cell volume: 783.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1111
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No