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Information card for entry 2232081
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| Coordinates | 2232081.cif |
|---|---|
| Structure factors | 2232081.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Bromo-4-methyl-2-nitrobenzene |
|---|---|
| Formula | C7 H6 Br N O2 |
| Calculated formula | C7 H6 Br N O2 |
| SMILES | Brc1c(cc(cc1)C)N(=O)=O |
| Title of publication | 1-Bromo-4-methyl-2-nitrobenzene |
| Authors of publication | Li, Ping; Wang, Hai; Zhang, XiMan; Chen, HongYu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2641 |
| a | 13.016 ± 0.005 Å |
| b | 14.617 ± 0.005 Å |
| c | 4.037 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 768.1 ± 1 Å3 |
| Cell temperature | 180.6 K |
| Ambient diffraction temperature | 180.6 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232081.cif 2232081.hkl |
| 181242 | 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 2/23/20. |
2232081.cif 2232081.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232081.cif 2232081.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232081.cif 2232081.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. | 2232081.cif 2232081.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232081.cif 2232081.hkl |
| 29375 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232081 via cif-deposit CGI script. |
2232081.cif |
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Users of the data should acknowledge the original authors of the
structural data.