Information card for entry 2231336

Structure parameters

• Chemical name: 3-Methyl-4-{[(3-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene)(phenyl)methyl]aminomethyl}benzyl)amino](phenyl)methylidene}- 1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C42 H36 N6 O2
• Calculated formula: C42 H36 N6 O2
• SMILES: CC1=NN(C(=O)/C1=C(c1ccccc1)\NCc1cccc(c1)CN/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1ccccc1)c1ccccc1
• Title of publication: 3-Methyl-4-{[(3-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(phenyl)methyl]aminomethyl}benzyl)amino](phenyl)methylidene}-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Cai, Hong-Xin; Wu, Wei-Na; Li, Xiao-Xia; Wang, Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2015
• a: 26.4648 ± 0.0005 Å
• b: 14.3131 ± 0.0003 Å
• c: 9.5492 ± 0.0002 Å
• α: 90°
• β: 96.766 ± 0.001°
• γ: 90°
• Cell volume: 3591.98 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes