Information card for entry 2010311

Structure parameters

• Formula: C10 H8 N4
• Calculated formula: C10 H8 N4
• SMILES: N#Cc1cnn(c1N)c1ccccc1
• Title of publication: Structures of pyrazole derivatives. III. 5-Amino-4-cyano-1-phenylpyrazole
• Authors of publication: Zukerman-Schpector, J.; Barreiro, E.J.; Freitas, A.C.C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2095 - 2096
• a: 11.007 ± 0.002 Å
• b: 7.726 ± 0.001 Å
• c: 12.194 ± 0.002 Å
• α: 90°
• β: 115.71 ± 0.02°
• γ: 90°
• Cell volume: 934.3 ± 0.3 ų
• Cell temperature: 292 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0434
• Goodness-of-fit parameter for significantly intense reflections: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No