Information card for entry 2009331

Structure parameters

• Chemical name: 4-(4-chlorophenyl)-5-cyano-3-(4-methylphenyl)-6-diphenyl-4,7-dihydro-2H-pyrazolo [3,4-b]pyridine:dimethylformamide (2/1)
• Formula: C55 H45 Cl2 N9 O
• Calculated formula: C55 H45 Cl2 N9 O
• SMILES: n1[nH]c(c2ccc(cc2)C)c2c1NC(=C(C2c1ccc(cc1)Cl)C#N)c1ccccc1.n1[nH]c(c2ccc(cc2)C)c2C(c3ccc(cc3)Cl)C(=C(c3ccccc3)Nc12)C#N.O=CN(C)C
• Title of publication: Three 3-aryl-5-cyanopyrazolo[3,4-<i>b</i>]pyridines
• Authors of publication: Quiroga, Jairo; Cruz, Silvia; Insuasty, Braulio; Nogueras, Manuel; Sánchez, Adolfo; Cobo, Justo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900168
• a: 12.4124 ± 0.0005 Å
• b: 13.8275 ± 0.0004 Å
• c: 14.3744 ± 0.0006 Å
• α: 91.747 ± 0.002°
• β: 106.638 ± 0.0017°
• γ: 99.61 ± 0.002°
• Cell volume: 2322.64 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes