Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018963
Preview
| Coordinates | 2018963.cif |
|---|---|
| Structure factors | 2018963.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-Tetrakis(bromomethyl)cyclobutane |
|---|---|
| Formula | C8 H12 Br4 |
| Calculated formula | C8 H12 Br4 |
| SMILES | BrC[C@@H]1[C@H](CBr)[C@H]([C@H]1CBr)CBr |
| Title of publication | Bromine‒bromine interactions in the packing of <i>cis</i>,<i>trans</i>,<i>cis</i>-1,2,3,4-tetrakis(bromomethyl)cyclobutane |
| Authors of publication | Kelch, André; Dix, Ina; Hopf, Henning; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 627 - 629 |
| a | 7.41 ± 0.004 Å |
| b | 9.742 ± 0.004 Å |
| c | 8.64 ± 0.003 Å |
| α | 90° |
| β | 110.7 ± 0.03° |
| γ | 90° |
| Cell volume | 583.4 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018963.cif 2018963.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018963.cif 2018963.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018963.cif 2018963.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018963.cif 2018963.hkl |
| 86530 | 2013-07-11 | cif/ Adding structures of 2018963 via cif-deposit CGI script. |
2018963.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.