Information card for entry 2243903

Structure parameters

• Chemical name: 4-Chloro-1<i>H</i>-pyrazole
• Formula: C3 H3 Cl N2
• Calculated formula: C3 H3 Cl N2
• Title of publication: Low-temperature crystal structure of 4-chloro-1<i>H</i>-pyrazole
• Authors of publication: Rue, Kelly; Raptis, Raphael G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• Pages of publication: 1 - 0
• a: 14.9122 ± 0.001 Å
• b: 17.641 ± 0.0009 Å
• c: 4.9878 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1312.12 ± 0.14 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes