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Information card for entry 2225666
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| Coordinates | 2225666.cif |
|---|---|
| Structure factors | 2225666.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Bis(bromomethyl)-2-nitrobenzene |
|---|---|
| Formula | C8 H7 Br2 N O2 |
| Calculated formula | C8 H7 Br2 N O2 |
| SMILES | BrCc1c(N(=O)=O)c(ccc1)CBr |
| Title of publication | 1,3-Bis(bromomethyl)-2-nitrobenzene |
| Authors of publication | Arshad, Muhammad Nadeem; Edson, Katheryne Zumberge; Mough, Scott T.; Holman, K. Travis |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o834 |
| a | 7.7837 ± 0.0013 Å |
| b | 7.7573 ± 0.0013 Å |
| c | 15.938 ± 0.003 Å |
| α | 90° |
| β | 90.933 ± 0.003° |
| γ | 90° |
| Cell volume | 962.2 ± 0.3 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225666.cif 2225666.hkl |
| 181177 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/56. |
2225666.cif 2225666.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225666.cif 2225666.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225666.cif 2225666.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. | 2225666.cif 2225666.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225666.cif 2225666.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225666.cif 2225666.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225666.cif |
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Users of the data should acknowledge the original authors of the
structural data.