Information card for entry 2019681

Structure parameters

• Chemical name: 9-nitro-carbazole
• Formula: C12 H8 N2 O2
• Calculated formula: C12 H8 N2 O2
• SMILES: c1cccc2c3ccccc3n(c12)N(=O)=O
• Title of publication: Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations
• Authors of publication: Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzisław; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 987 - 991
• a: 14.7742 ± 0.0007 Å
• b: 7.2681 ± 0.0003 Å
• c: 17.2792 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.45 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No