Information card for entry 2208080

Structure parameters

• Chemical name: 1-Phenyl-3-amino-1H-pyrazole
• Formula: C9 H9 N3
• Calculated formula: C9 H9 N3
• SMILES: n1(nc(N)cc1)c1ccccc1
• Title of publication: 3-Amino-1-phenyl-1<i>H</i>-pyrazole
• Authors of publication: Jaromír Marek; Zdeněk Trávníček; Petr Cankař
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o848 - o850
• a: 11.973 ± 0.001 Å
• b: 5.5395 ± 0.0004 Å
• c: 11.9869 ± 0.001 Å
• α: 90°
• β: 90.158 ± 0.008°
• γ: 90°
• Cell volume: 795.02 ± 0.11 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes