Information card for entry 2012523

Structure parameters

• Chemical name: 3-methyl-1,5-diphenyl-1,6,7,8-tetrahydropyrazolo[3,4-b][1,4]diazepine
• Formula: C19 H18 N4
• Calculated formula: C19 H18 N4
• SMILES: Cc1nn(c2c1N=C(CCN2)c1ccccc1)c1ccccc1
• Title of publication: Supramolecular hydrogen-bonded hexamers in two 5-aryl-3-methyl-1-phenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepines
• Authors of publication: Low, John Nicolson; Cobo, Justo; Insuasty, Braulio; Insuasty, Henry; Nogueras, Manuel; Sánchez, Adolfo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o103 - o105
• a: 30.5212 ± 0.0007 Å
• b: 30.5212 ± 0.0007 Å
• c: 8.8689 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7154.9 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes