Information card for entry 2234270

Structure parameters

• Chemical name: 7-Chloro-5-(chloromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Formula: C8 H4 Cl2 N4
• Calculated formula: C8 H4 Cl2 N4
• SMILES: Clc1n2ncc(c2nc(c1)CCl)C#N
• Title of publication: 7-Chloro-5-(chloromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Authors of publication: Xu, Jingli; Liu, Hang; Li, Guixia; Qi, Chuanmin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1161
• a: 4.9817 ± 0.0004 Å
• b: 18.4025 ± 0.0015 Å
• c: 10.1526 ± 0.0009 Å
• α: 90°
• β: 95.924 ± 0.001°
• γ: 90°
• Cell volume: 925.78 ± 0.13 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes