Information card for entry 2230128

Structure parameters

• Chemical name: 1,1'-Bis(4-fluorophenyl)-3,3'-diisobutyl-4,4'-diphenoxy-1<i>H</i>,1'<i>H</i>-4,4'-bipyrazole-5,5'(4<i>H</i>,4'<i>H</i>)-dione
• Formula: C38 H36 F2 N4 O4
• Calculated formula: C38 H36 F2 N4 O4
• SMILES: Fc1ccc(N2N=C([C@@](Oc3ccccc3)(C2=O)[C@@]2(Oc3ccccc3)C(=NN(C2=O)c2ccc(F)cc2)CC(C)C)CC(C)C)cc1
• Title of publication: 1,1'-Bis(4-fluorophenyl)-3,3'-diisobutyl-4,4'-diphenoxy-1<i>H</i>,1'<i>H</i>-4,4'-bipyrazole-5,5'(4<i>H</i>,4'<i>H</i>)-dione
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Venkat Ragavan, R.; Vijayakumar, V.; Venkatesh, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1036
• a: 11.3875 ± 0.0005 Å
• b: 11.4582 ± 0.0005 Å
• c: 13.4885 ± 0.0006 Å
• α: 90°
• β: 109.752 ± 0.001°
• γ: 90°
• Cell volume: 1656.43 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes