Information card for entry 2227554

Structure parameters

• Chemical name: 5-Chloromethyl-1,3-dimethyl-1<i>H</i>-pyrazole
• Formula: C6 H9 Cl N2
• Calculated formula: C6 H9 Cl N2
• SMILES: ClCc1n(nc(c1)C)C
• Title of publication: 5-Chloromethyl-1,3-dimethyl-1<i>H</i>-pyrazole
• Authors of publication: Yang, Guiqiu; Xu, Hongcai; Yang, Huibin; Yu, Haibo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3006
• a: 6.521 ± 0.0007 Å
• b: 7.3111 ± 0.0007 Å
• c: 7.9854 ± 0.0008 Å
• α: 88.383 ± 0.001°
• β: 77.563 ± 0.002°
• γ: 85.725 ± 0.002°
• Cell volume: 370.71 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes