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Information card for entry 2228413
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| Coordinates | 2228413.cif |
|---|---|
| Structure factors | 2228413.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>meso</i>-Dimethyl 2,5-dibromohexanedioate |
|---|---|
| Formula | C8 H12 Br2 O4 |
| Calculated formula | C8 H12 Br2 O4 |
| SMILES | COC(=O)[C@H](CC[C@H](C(=O)OC)Br)Br |
| Title of publication | <i>meso</i>-Dimethyl 2,5-dibromohexanedioate |
| Authors of publication | Feng, Zhi-Qiang; Ye, Yuan-Feng; Yang, Xiao-Li; Dong, Tao; Wang, Huai-Qing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3163 |
| a | 4.558 ± 0.0009 Å |
| b | 12.134 ± 0.002 Å |
| c | 10.554 ± 0.002 Å |
| α | 90° |
| β | 90.36 ± 0.03° |
| γ | 90° |
| Cell volume | 583.7 ± 0.19 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 | 0.1029 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 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 2/22/84. |
2228413.cif 2228413.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. |
2228413.cif 2228413.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228413.cif 2228413.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. | 2228413.cif 2228413.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228413.cif 2228413.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228413.cif 2228413.hkl |
| 5785 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228412, 2228413, 2228414, 2228415, 2228416, 2228417, 2228418, 2228419, 2228420, 2228421 via cif-deposit CGI script. |
2228413.cif |
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Users of the data should acknowledge the original authors of the
structural data.