Information card for entry 2231683

Structure parameters

• Chemical name: 5-Chloro-1-phenyl-1<i>H</i>-pyrazol-4-amine
• Formula: C9 H8 Cl N3
• Calculated formula: C9 H8 Cl N3
• SMILES: n1(c2ccccc2)ncc(N)c1Cl
• Title of publication: 5-Chloro-1-phenyl-1<i>H</i>-pyrazol-4-amine
• Authors of publication: Korzański, Artur; Wagner, Pawel; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2320
• a: 3.8926 ± 0.0006 Å
• b: 9.9679 ± 0.0013 Å
• c: 22.617 ± 0.002 Å
• α: 90°
• β: 92.795 ± 0.011°
• γ: 90°
• Cell volume: 876.52 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes