Information card for entry 2234216

Structure parameters

• Chemical name: 4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-3-(4-\ methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole dioxane monosolvate
• Formula: C41 H38 N4 O3
• Calculated formula: C41 H38 N4 O3
• SMILES: O(c1ccc(cc1)c1nn(c2ccccc2)cc1C1N(N=C(C1)c1ccc(cc1)c1ccccc1)c1ccccc1)C.O1CCOCC1
• Title of publication: 4-[3-(Biphenyl-4-yl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazole dioxane monosolvate
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra Nanjunda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o972 - o973
• a: 11.1189 ± 0.0002 Å
• b: 13.0541 ± 0.0002 Å
• c: 13.0852 ± 0.0002 Å
• α: 117.309 ± 0.001°
• β: 90.468 ± 0.001°
• γ: 98.558 ± 0.001°
• Cell volume: 1662.48 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes