Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240542
Preview
| Coordinates | 2240542.cif |
|---|---|
| Structure factors | 2240542.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-Dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol |
|---|---|
| Formula | C22 H28 Br2 O2 |
| Calculated formula | C22 H28 Br2 O2 |
| SMILES | c1(c(Br)cc(c(c1c1c(c(cc(c1O)C(C)(C)C)Br)C)O)C(C)(C)C)C |
| Title of publication | Crystal structure of 5,5'-dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol |
| Authors of publication | Obata, Rika; Ohba, Shigeru; Einaga, Yasuaki; Nishiyama, Shigeru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o278 - o279 |
| a | 7.368 ± 0.0005 Å |
| b | 22.4243 ± 0.0014 Å |
| c | 6.6148 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1092.91 ± 0.12 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 32 |
| Hermann-Mauguin space group symbol | P b a 2 |
| Hall space group symbol | P 2 -2ab |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0601 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240542.cif 2240542.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240542.cif 2240542.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240542.cif 2240542.hkl |
| 134594 | 2015-04-02 | cif/ hkl/ Adding structures of 2240542 via cif-deposit CGI script. |
2240542.cif 2240542.hkl |
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.