Information card for entry 2012524

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-3-methyl-1-phenyl-1,6,7,8- tetrahydropyrazolo[3,4-b][1,4]diazepine
• Formula: C19 H17 Cl N4
• Calculated formula: C19 H17 Cl N4
• 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: 9.0066 ± 0.0018 Å
• b: 17.969 ± 0.004 Å
• c: 18.007 ± 0.004 Å
• α: 115.73 ± 0.03°
• β: 101.02 ± 0.03°
• γ: 98.83 ± 0.03°
• Cell volume: 2483 ± 1.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2263
• 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