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Information card for entry 8102754
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| Coordinates | 8102754.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C12 H9 Br N2 O2 |
|---|---|
| Calculated formula | C12 H9 Br N2 O2 |
| SMILES | N(=O)(=O)c1ccc(Nc2ccc(Br)cc2)cc1 |
| Title of publication | Crystal structure of N-(4-bromophenyl)-4-nitrobenzeneamine, C12H9BrN2O2 |
| Authors of publication | Hong Li; Li-Ming Qiang; Jun-Ling Si; Duo-Bin Mao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 473 |
| a | 15.1396 ± 0.0018 Å |
| b | 6.713 ± 0.0008 Å |
| c | 23.575 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2396 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| 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. |
8102754.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. |
8102754.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. |
8102754.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102754.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102754.cif |
| 13493 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102754 via cif-deposit CGI script. |
8102754.cif |
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Users of the data should acknowledge the original authors of the
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