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Information card for entry 2019679
Preview
| Coordinates | 2019679.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| 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. |
2019679.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. |
2019679.cif |
| 124461 | 2014-10-02 | cif/ hkl/ Adding structures of 2019679, 2019680, 2019681 via cif-deposit CGI script. |
2019679.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.