Information card for entry 2015059

Structure parameters

• Chemical name: 8-methyl-7,10-diphenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline
• Formula: C27 H21 N3
• Calculated formula: C27 H21 N3
• SMILES: n1n(c2nc3c(CCc4ccccc34)c(c2c1C)c1ccccc1)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: 11.5561 ± 0.0004 Å
• b: 17.6751 ± 0.0007 Å
• c: 9.8469 ± 0.0003 Å
• α: 90°
• β: 98.599 ± 0.002°
• γ: 90°
• Cell volume: 1988.67 ± 0.12 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: 0.0788
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes