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Information card for entry 8102750
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| Coordinates | 8102750.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C7 H6 Br N O2 |
|---|---|
| Calculated formula | C7 H6 Br N O2 |
| SMILES | Brc1cccc(C(=O)O)c1N |
| Title of publication | Crystal structure of 2-amino-3-bromobenzoic acid, C7H6BrNO2, at 173 K |
| Authors of publication | Gino Bentivoglio; Sven Nerdinger; Volker Kahlenberg; Gerhard Laus; Herwig Schottenberger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 471 |
| a | 12.06 ± 0.0006 Å |
| b | 3.9089 ± 0.0002 Å |
| c | 15.9816 ± 0.0007 Å |
| α | 90° |
| β | 90.836 ± 0.004° |
| γ | 90° |
| Cell volume | 753.31 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0243 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| 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 |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102750.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102750.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102750.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102750.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102750.cif |
| 13489 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102750 via cif-deposit CGI script. |
8102750.cif |
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Users of the data should acknowledge the original authors of the
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