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Information card for entry 2239120
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| Coordinates | 2239120.cif |
|---|---|
| Structure factors | 2239120.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Bis(bromomethyl)pyridine |
|---|---|
| Formula | C7 H7 Br2 N |
| Calculated formula | C7 H7 Br2 N |
| SMILES | BrCc1cccc(n1)CBr |
| Title of publication | 2,6-Bis(bromomethyl)pyridine |
| Authors of publication | Cuzan, Olesea; Straistari, Tatiana; Turta, Constantin; Réglier, Marius |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o4 |
| a | 9.2955 ± 0.0019 Å |
| b | 12.98 ± 0.003 Å |
| c | 7.5288 ± 0.0015 Å |
| α | 90° |
| β | 110.75 ± 0.03° |
| γ | 90° |
| Cell volume | 849.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239120.cif 2239120.hkl |
| 181310 | 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 2/23/91. |
2239120.cif 2239120.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239120.cif 2239120.hkl |
| 105009 | 2014-03-11 | cif/ hkl/ Adding structures of 2239120 via cif-deposit CGI script. |
2239120.cif 2239120.hkl |
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Users of the data should acknowledge the original authors of the
structural data.