Information card for entry 2224869

Structure parameters

• Chemical name: 3-Methyl-5-phenyl-1-(3-phenylisoquinolin-1-yl)-1<i>H</i>-pyrazole
• Formula: C25 H19 N3
• Calculated formula: C25 H19 N3
• SMILES: n1c(n2nc(C)cc2c2ccccc2)c2ccccc2cc1c1ccccc1
• Title of publication: 3-Methyl-5-phenyl-1-(3-phenylisoquinolin-1-yl)-1<i>H</i>-pyrazole
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Kone, Sriramakrishnaswamy; Hathwar, Venkatesha R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o368
• a: 10.961 ± 0.0009 Å
• b: 16.8078 ± 0.0013 Å
• c: 21.3118 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3926.3 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes