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Information card for entry 2241150
Preview
| Coordinates | 2241150.cif |
|---|---|
| Structure factors | 2241150.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9<i>H</i>-Carbazole-2,7-dicarboxylic acid dimethyl ester |
|---|---|
| Formula | C16 H13 N O4 |
| Calculated formula | C16 H13 N O4 |
| SMILES | O(C(=O)c1cc2[nH]c3c(c2cc1)ccc(c3)C(=O)OC)C |
| Title of publication | Crystal structure of 9<i>H</i>-carbazole-2,7-dicarboxylic acid dimethyl ester |
| Authors of publication | Lehane, Ryan L.; Golen, James A.; Rheingold, Arnold L.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o784 - o785 |
| a | 29.684 ± 0.002 Å |
| b | 5.8264 ± 0.0004 Å |
| c | 15.421 ± 0.0011 Å |
| α | 90° |
| β | 96.252 ± 0.003° |
| γ | 90° |
| Cell volume | 2651.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241150.cif 2241150.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241150.cif 2241150.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241150.cif 2241150.hkl |
| 158398 | 2015-09-26 | cif/ hkl/ Adding structures of 2241150 via cif-deposit CGI script. |
2241150.cif 2241150.hkl |
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