Information card for entry 2005807

Structure parameters

• Chemical name: 4-(5'-oxo-3'-phenylpyrazonyl)-3-phenylpyrazol-5-ones
• Formula: C46 H38 N4 O2
• Calculated formula: C46 H38 N4 O2
• SMILES: O=C1N(N=C([C@]1(Cc1ccc(C)cc1)[C@@]1(C(=O)N(N=C1c1ccccc1)c1ccccc1)Cc1ccc(C)cc1)c1ccccc1)c1ccccc1.O=C1N(N=C([C@@]1(Cc1ccc(C)cc1)[C@]1(C(=O)N(N=C1c1ccccc1)c1ccccc1)Cc1ccc(C)cc1)c1ccccc1)c1ccccc1
• Title of publication: 4-[5'-Oxo-1',3'-diphenyl-4'-(<i>p</i>-tolylmethyl)]-1,3-diphenyl-4-(<i>p</i>-tolylmethyl)pyrazol-5-one: Product of a Reductive Dimerization Reaction
• Authors of publication: Bruno, G.; Grassi, G.; Nicoló, F.; Risitano, F.; Scopelliti, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3129 - 3131
• a: 9.42 ± 0.001 Å
• b: 20.13 ± 0.003 Å
• c: 18.887 ± 0.003 Å
• α: 90°
• β: 95.1 ± 0.01°
• γ: 90°
• Cell volume: 3567.3 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0716
• Goodness-of-fit parameter for significantly intense reflections: 1.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No