Information card for entry 2230510

Structure parameters

• Chemical name: <i>N</i>-(5-Nitropyridin-2-yl)-5<i>H</i>- dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine-6-carboxamide
• Formula: C19 H13 N5 O3
• Calculated formula: C19 H13 N5 O3
• SMILES: N1C(=Nc2ccccc2c2c1cccc2)C(=O)Nc1ncc(cc1)N(=O)=O
• Title of publication: <i>N</i>-(5-Nitropyridin-2-yl)-5<i>H</i>-dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine-6-carboxamide
• Authors of publication: Seidler, Tomasz; Gryl, Marlena; Trzewik, Bartosz; Stadnicka, Katarzyna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1507
• a: 12.9702 ± 0.0002 Å
• b: 9.2104 ± 0.0001 Å
• c: 13.4145 ± 0.0002 Å
• α: 90°
• β: 100.692 ± 0.001°
• γ: 90°
• Cell volume: 1574.68 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes