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Information card for entry 2241537
Preview
| Coordinates | 2241537.cif |
|---|---|
| Structure factors | 2241537.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>meso</i>-2,6-Dibromoheptanedioic acid |
|---|---|
| Formula | C7 H10 Br2 O4 |
| Calculated formula | C7 H10 Br2 O4 |
| SMILES | O=C(O)[C@H](Br)CCC[C@H](Br)C(=O)O |
| Title of publication | Crystal and molecular structure of <i>meso</i>-2,6-dibromoheptanedioic acid (<i>meso</i>-2,6-dibromopimelic acid) |
| Authors of publication | Dirda, Nathaniel D. A.; Zavalij, Peter Y.; Kao, Joseph P. Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 322 - 324 |
| a | 10.4277 ± 0.0007 Å |
| b | 10.7014 ± 0.0007 Å |
| c | 18.7154 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2088.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
2241537.cif 2241537.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241537.cif 2241537.hkl |
| 176355 | 2016-02-11 | cif/ hkl/ Adding structures of 2241537 via cif-deposit CGI script. |
2241537.cif 2241537.hkl |
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Users of the data should acknowledge the original authors of the
structural data.