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Information card for entry 2233885
Preview
| Coordinates | 2233885.cif |
|---|---|
| Structure factors | 2233885.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,5-Diamino-2,6-dibromo-9,10-anthraquinone |
|---|---|
| Formula | C14 H8 Br2 N2 O2 |
| Calculated formula | C14 H8 Br2 N2 O2 |
| SMILES | O=C1c2ccc(c(c2C(=O)c2c1c(N)c(cc2)Br)N)Br |
| Title of publication | 1,5-Diamino-2,6-dibromo-9,10-anthraquinone |
| Authors of publication | Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o838 |
| a | 4.4177 ± 0.0001 Å |
| b | 6.224 ± 0.0002 Å |
| c | 11.841 ± 0.0003 Å |
| α | 94.455 ± 0.002° |
| β | 99.97 ± 0.002° |
| γ | 100.859 ± 0.002° |
| Cell volume | 312.865 ± 0.015 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0286 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233885.cif 2233885.hkl |
| 181260 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/38. |
2233885.cif 2233885.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233885.cif 2233885.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233885.cif 2233885.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233885.cif 2233885.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233885.cif 2233885.hkl |
| 51137 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233885 via cif-deposit CGI script. |
2233885.cif |
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Users of the data should acknowledge the original authors of the
structural data.