Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228564
Preview
| Coordinates | 2228564.cif |
|---|---|
| Structure factors | 2228564.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2- dibromoethyl]cyclohexane |
|---|---|
| Formula | C8 H12 Br4 |
| Calculated formula | C8 H12 Br4 |
| SMILES | Br[C@H]1[C@H](Br)C[C@@H]([C@@H](Br)CBr)CC1.Br[C@@H]1[C@@H](Br)C[C@H]([C@H](Br)CBr)CC1 |
| Title of publication | <i>rac</i>-(1<i>R</i>,2<i>R</i>,4<i>S</i>)-1,2-Dibromo-4-[(1<i>R</i>)-1,2-dibromoethyl]cyclohexane |
| Authors of publication | Köppen, Robert; Koch, Matthias; Emmerling, Franziska; Nehls, Irene |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3318 |
| a | 9.6163 ± 0.0014 Å |
| b | 13.9193 ± 0.0019 Å |
| c | 9.6354 ± 0.0015 Å |
| α | 90° |
| β | 111.769 ± 0.009° |
| γ | 90° |
| Cell volume | 1197.7 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
2228564.cif 2228564.hkl |
| 181206 | 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 2/22/85. |
2228564.cif 2228564.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. |
2228564.cif 2228564.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228564.cif 2228564.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. | 2228564.cif 2228564.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228564.cif 2228564.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228564.cif 2228564.hkl |
| 5800 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228562, 2228563, 2228564, 2228565, 2228566, 2228567, 2228568, 2228569, 2228570, 2228571 via cif-deposit CGI script. |
2228564.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.