Information card for entry 2217152

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazol-1-yl)acetic acid
• Formula: C12 H16 N4 O2
• Calculated formula: C12 H16 N4 O2
• SMILES: C(n1nc(C)cc1C)(n1nc(C)cc1C)C(=O)O
• Title of publication: Bis(3,5-dimethylpyrazol-1-yl)acetic acid
• Authors of publication: Nguyen, Quang Trung; Jeong, Jong Hwa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o319 - o319
• a: 8.4317 ± 0.0008 Å
• b: 18.8569 ± 0.0016 Å
• c: 8.6083 ± 0.0007 Å
• α: 90°
• β: 114.576 ± 0.007°
• γ: 90°
• Cell volume: 1244.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes