Information card for entry 2218197

Structure parameters

• Chemical name: 2-[(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)(4- chlorophenyl)methyl]malononitrile
• Formula: C20 H16 Cl N5
• Calculated formula: C20 H16 Cl N5
• Title of publication: 2-[(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)(4-chlorophenyl)methyl]malononitrile
• Authors of publication: Zhang, Xin-Ying; Li, Xiao-Yan; Wang, Xia; Li, Dong-Fang; Fan, Xue-Sen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o908
• a: 10.47 ± 0.0011 Å
• b: 14.0482 ± 0.0015 Å
• c: 25.409 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3737.3 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes