Information card for entry 2022660

Structure parameters

• Common name: Compound 1 (s20_07)
• Chemical name: 1,3,5-Trimethyl-1<i>H</i>-pyrazole
• Formula: C6 H10 N2
• Calculated formula: C6 H10 N2
• SMILES: c1(cc(C)nn1C)C
• Title of publication: Trimethylpyrazole: a simple heterocycle reflecting Kitaigorodskii's packing principle
• Authors of publication: van Terwingen, Steven; Englert, Ulli
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 11.205 ± 0.019 Å
• b: 6.687 ± 0.011 Å
• c: 8.373 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 627.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes