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Information card for entry 2240049
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| Coordinates | 2240049.cif |
|---|---|
| Structure factors | 2240049.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Bromobenzoic acid |
|---|---|
| Formula | C7 H5 Br O2 |
| Calculated formula | C7 H5 Br O2 |
| SMILES | c1(c(cccc1)Br)C(=O)O |
| Title of publication | Crystal structure of 2-bromobenzoic acid at 120K: a redetermination |
| Authors of publication | Kowalska, Kornelia; Trzybiński, Damian; Sikorski, Artur |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1139 - o1140 |
| a | 14.7955 ± 0.0004 Å |
| b | 3.99062 ± 0.00015 Å |
| c | 22.924 ± 0.0008 Å |
| α | 90° |
| β | 96.906 ± 0.003° |
| γ | 90° |
| Cell volume | 1343.69 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0352 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2240049.cif 2240049.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240049.cif 2240049.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240049.cif 2240049.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240049.cif 2240049.hkl |
| 125057 | 2014-10-08 | cif/ hkl/ Adding structures of 2240049 via cif-deposit CGI script. |
2240049.cif 2240049.hkl |
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Users of the data should acknowledge the original authors of the
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