Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2103685
Preview
| Coordinates | 2103685.cif |
|---|---|
| Structure factors | 2103685.hkl |
| Original IUCr paper | HTML |
| Formula | C10 H8 Br4 O4 |
|---|---|
| Calculated formula | C10 H8 Br4 O4 |
| SMILES | C#CC1(O)C(=C(Br)C(C(=C1Br)Br)(O)C#C)Br.O.O |
| Title of publication | Crystal engineering in the <i>gem</i>-alkynol family: the key role of water in the structure of 2,3,5,6-tetrabromo-<i>trans</i>-1,4-diethynyl-cyclohexa-2,5-diene-1,4-diol dihydrate determined by X-ray and neutron diffraction at 150K |
| Authors of publication | Bilton, Clair; Howard, Judith A. K.; Madhavi, N. N. L.; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 560 - 566 |
| a | 12.6551 ± 0.0018 Å |
| b | 12.6551 ± 0.0018 Å |
| c | 8.734 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1398.8 ± 0.4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 138 |
| Hermann-Mauguin space group symbol | P 42/n c m :2 |
| Hall space group symbol | -P 4ac 2ac |
| Residual factor for all reflections | 0.0219 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for all reflections included in the refinement | 0.0532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180896 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/36. |
2103685.cif 2103685.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103685.cif 2103685.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103685.cif 2103685.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. | 2103685.cif 2103685.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103685.cif 2103685.hkl |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103685.cif 2103685.hkl |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2103685.cif 2103685.hkl |
| 697 | 2009-05-05 | Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files. |
2103685.cif 2103685.hkl |
| 397 | 2008-06-20 | Adding new CIF files deposited from Acta-Cryst-B-2001-2003/. |
2103685.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.