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Information card for entry 2019680
Preview
| Coordinates | 2019680.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-nitro-9<i>H</i>-carbazole |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019680.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019680.cif |
| 124461 | 2014-10-02 | cif/ hkl/ Adding structures of 2019679, 2019680, 2019681 via cif-deposit CGI script. |
2019680.cif |
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Users of the data should acknowledge the original authors of the
structural data.