Information card for entry 2015060

Structure parameters

• Chemical name: 8-methyl-7-(4-methylphenyl)-10-phenyl-6,10-dihydro-5H- benzo[h]pyrazolo[3,4-b]quinoline
• Formula: C28 H23 N3
• Calculated formula: C28 H23 N3
• SMILES: n1n(c2nc3c(CCc4ccccc34)c(c2c1C)c1ccc(cc1)C)c1ccccc1
• Title of publication: Effect of substitution on the dimensionality of supramolecular aggregation in dihydrobenzopyrazoloquinolines
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o483 - o489
• a: 12.0313 ± 0.0003 Å
• b: 14.3347 ± 0.0004 Å
• c: 12.7956 ± 0.0003 Å
• α: 90°
• β: 109.309 ± 0.0014°
• γ: 90°
• Cell volume: 2082.66 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes