Information card for entry 2015943

Structure parameters

• Chemical name: 6-(1H-indol-3-yl)-3-methyl-4-(4-methoxyphenyl)-1-phenyl-1H- pyrazolo[3,4-b]pyridine-5-carbonitrile
• Formula: C32 H28 N6 O2
• Calculated formula: C32 H28 N6 O2
• SMILES: n1(c2ccccc2)nc(C)c2c(c3ccc(OC)cc3)c(C#N)c(c3c[nH]c4ccccc34)nc12.N(C=O)(C)C
• Title of publication: Supramolecular aggregation in three 4-aryl-6-(1<i>H</i>-indol-3-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-carbonitriles
• Authors of publication: Low, John N.; Cobo, Justo; Sánchez, Ana; Trilleras, Jorge; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o287 - o291
• a: 30.303 ± 0.003 Å
• b: 11.349 ± 0.0016 Å
• c: 20.344 ± 0.003 Å
• α: 90°
• β: 131.01 ± 0.005°
• γ: 90°
• Cell volume: 5279.5 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes