Information card for entry 2015012

Structure parameters

• Chemical name: 10-methyl-8-phenyl-11-(3-pyridyl)-6,8-dihydro-5H- benzo[f]pyrazolo[3,4-b]quinoline
• Formula: C26 H20 N4
• Calculated formula: C26 H20 N4
• SMILES: n1c2CCc3ccccc3c2c(c2c1n(nc2C)c1ccccc1)c1cnccc1
• Title of publication: Two isomeric 10-methyl-8-phenyl-11-pyridyl-6,8-dihydro-5<i>H</i>-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinolines: cyclic hydrogen-bonded tetramers <i>versus</i> isolated molecules
• Authors of publication: Portilla, Jaime; Serrano, Hugo; 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: o490 - o492
• a: 19.2181 ± 0.0006 Å
• b: 19.2181 ± 0.0006 Å
• c: 10.8347 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4001.64 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes