Information card for entry 2231330

Structure parameters

• Chemical name: 4-[(Anthracen-9-ylmethylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>- pyrazol-3(2<i>H</i>)-one
• Formula: C26 H21 N3 O
• Calculated formula: C26 H21 N3 O
• SMILES: O=C1N(N(C(=C1/N=C/c1c2ccccc2cc2ccccc12)C)C)c1ccccc1
• Title of publication: 4-[(Anthracen-9-ylmethylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2163
• a: 7.6603 ± 0.0003 Å
• b: 16.4549 ± 0.0006 Å
• c: 15.8849 ± 0.0006 Å
• α: 90°
• β: 95.243 ± 0.001°
• γ: 90°
• Cell volume: 1993.91 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes