Information card for entry 2009333

Structure parameters

• Chemical name: 3,4-Bis(4-chlorophenyl)-5-cyano-6-phenyl-1H-pyrazolo-[3,4-b]pyridine
• Formula: C25 H14 Cl2 N4
• Calculated formula: C25 H14 Cl2 N4
• SMILES: [nH]1nc(c2ccc(cc2)Cl)c2c(c3ccc(cc3)Cl)c(C#N)c(c3ccccc3)nc12
• 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: 6.6222 ± 0.0005 Å
• b: 11.0791 ± 0.001 Å
• c: 28.264 ± 0.002 Å
• α: 90°
• β: 96.248 ± 0.005°
• γ: 90°
• Cell volume: 2061.4 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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 all reflections: 0.16
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes