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Information card for entry 2019680
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Coordinates | 2019680.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1-nitro-9<i>H</i>-carbazole |
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Formula | C12 H8 N2 O2 |
Calculated formula | C12 H8 N2 O2 |
SMILES | c1(cccc2c3ccccc3[nH]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 | 10.4341 ± 0.0009 Å |
b | 5.3101 ± 0.0004 Å |
c | 17.2566 ± 0.0014 Å |
α | 90° |
β | 99.951 ± 0.008° |
γ | 90° |
Cell volume | 941.74 ± 0.13 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.0912 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.1192 |
Weighted residual factors for all reflections included in the refinement | 0.1315 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2019680.html
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