Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226976
Preview
| Coordinates | 2226976.cif |
|---|---|
| Structure factors | 2226976.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate |
|---|---|
| Formula | C10 H7 Br5 O2 |
| Calculated formula | C10 H7 Br5 O2 |
| SMILES | Brc1c(c(Br)c(Br)c(Br)c1Br)CC(=O)OCC |
| Title of publication | Ethyl 2-(2,3,4,5,6-Pentabromophenyl)acetate |
| Authors of publication | Sauer, Anne M.; Mack, Art G.; Elnagar, Hassan Y.; Fronczek, Frank R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1994 |
| a | 4.6136 ± 0.001 Å |
| b | 22.548 ± 0.005 Å |
| c | 13.195 ± 0.002 Å |
| α | 90° |
| β | 90.993 ± 0.011° |
| γ | 90° |
| Cell volume | 1372.4 ± 0.5 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| 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. |
2226976.cif 2226976.hkl |
| 181190 | 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 2/22/69. |
2226976.cif 2226976.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. |
2226976.cif 2226976.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226976.cif 2226976.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. | 2226976.cif 2226976.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226976.cif 2226976.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226976.cif 2226976.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226976.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.