Information card for entry 2204366

Structure parameters

• Formula: C7 H11 Cl3 N2 O
• Calculated formula: C7 H11 Cl3 N2 O
• Title of publication: 4-Hydroxymethyl-3,5-dimethyl-1<i>H</i>-pyrazole chloroform solvate
• Authors of publication: Stumpf, Silvia; Wagner, Matthias; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1754 - o1755
• a: 12.423 ± 0.002 Å
• b: 7.843 ± 0.001 Å
• c: 12.871 ± 0.002 Å
• α: 90°
• β: 109.44 ± 0.02°
• γ: 90°
• Cell volume: 1182.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1609
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes