Information card for entry 2229277

Structure parameters

• Chemical name: (4<i>Z</i>)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl- 1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C29 H31 N3 O
• Calculated formula: C29 H31 N3 O
• SMILES: O=C1N(N=C(/C1=C(/Nc1c(cccc1C(C)C)C(C)C)c1ccccc1)C)c1ccccc1
• Title of publication: (4<i>Z</i>)-4-[(2,6-Diisopropylanilino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Lai, Shu-Ling; Chang, Ching-Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o324
• a: 12.9094 ± 0.0006 Å
• b: 10.6947 ± 0.0005 Å
• c: 17.9676 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes