Information card for entry 2019679

Structure parameters

• Chemical name: 9<i>H</i>-carbazole
• Formula: C12 H9 N
• Calculated formula: C12 H9 N
• SMILES: c1cccc2c1[nH]c1ccccc21
• 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: 7.6371 ± 0.0002 Å
• b: 19.0042 ± 0.0006 Å
• c: 5.67758 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 824.03 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No