Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232077
Preview
| Coordinates | 2232077.cif |
|---|---|
| Structure factors | 2232077.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,4-Dibromo-6-<i>tert</i>-butylbenzene-1,3-diol |
|---|---|
| Formula | C10 H12 Br2 O2 |
| Calculated formula | C10 H12 Br2 O2 |
| SMILES | Brc1c(O)c(cc(Br)c1O)C(C)(C)C |
| Title of publication | 2,4-Dibromo-6-<i>tert</i>-butylbenzene-1,3-diol |
| Authors of publication | Wang, Xia; Niu, Jun-long; Zhi, Cai-xia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2618 |
| a | 11.618 ± 0.003 Å |
| b | 11.618 ± 0.003 Å |
| c | 17.761 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2397.3 ± 1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 117 |
| Hermann-Mauguin space group symbol | P -4 b 2 |
| Hall space group symbol | P -4 -2ab |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232077.cif 2232077.hkl |
| 181242 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/20. |
2232077.cif 2232077.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232077.cif 2232077.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232077.cif 2232077.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. | 2232077.cif 2232077.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232077.cif 2232077.hkl |
| 29371 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232077 via cif-deposit CGI script. |
2232077.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.