Information card for entry 2214844

Structure parameters

• Chemical name: 5-Amino-1-(5-methyl-1-phenylpyrazol-4-ylcarbonyl)pyrazole-4-carbonitrile
• Formula: C15 H12 N6 O
• Calculated formula: C15 H12 N6 O
• SMILES: N#Cc1cnn(c1N)C(=O)c1cnn(c1C)c1ccccc1
• Title of publication: 5-Amino-1-(5-methyl-1-phenylpyrazol-4-ylcarbonyl)pyrazole-4-carbonitrile
• Authors of publication: Jia-Cheng Li; Yu-Hong Feng; Qiang Lin; De-La Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3467 - o3467
• a: 7.496 ± 0.002 Å
• b: 12.345 ± 0.004 Å
• c: 15.426 ± 0.005 Å
• α: 90°
• β: 102.052 ± 0.006°
• γ: 90°
• Cell volume: 1396 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes