Information card for entry 2003973

Structure parameters

• Chemical name: 4,5-Diazafluoren-9-one
• Formula: C11 H6 N2 O
• Calculated formula: C11 H6 N2 O
• SMILES: c12cccnc1c1ncccc1C2=O
• Title of publication: 4,5-Diazafluoren-9-one
• Authors of publication: Fun, H.-K.; Sivakumar, K.; Zhu, D.-R.; You, X.-Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2076 - 2078
• a: 10.008 ± 0.001 Å
• b: 12.409 ± 0.001 Å
• c: 6.821 ± 0.001 Å
• α: 90°
• β: 99.5 ± 0.01°
• γ: 90°
• Cell volume: 835.48 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1277
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No