Information card for entry 2226613

Structure parameters

• Chemical name: 6,7-Dihydro-3<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline- 3,9(5<i>H</i>)-dione
• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: n12c(=O)ccc3ccc4ccc(=O)n(c4c13)CCC2
• Title of publication: 6,7-Dihydro-3<i>H</i>-1,4-diazepino[1,2,3,4-<i>lmn</i>][1,10]phenanthroline-3,9(5<i>H</i>)-dione
• Authors of publication: Nadeem, Said; Anis, Itrat; VanDerveer, Donald; Shah, Muhammad Raza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1853
• a: 9.1853 ± 0.0018 Å
• b: 13.931 ± 0.003 Å
• c: 9.4956 ± 0.0019 Å
• α: 90°
• β: 111.14 ± 0.03°
• γ: 90°
• Cell volume: 1133.3 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes