Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238484
Preview
| Coordinates | 2238484.cif |
|---|---|
| Structure factors | 2238484.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-(1,1-Dicyclohexyl-3-phenylallyl)-5,5-dimethyl-1,3,2-dioxaborinane |
|---|---|
| Formula | C26 H39 B O2 |
| Calculated formula | C26 H39 B O2 |
| SMILES | CC1(C)COB(OC1)C(C1CCCCC1)(C1CCCCC1)/C=C/c1ccccc1 |
| Title of publication | (<i>E</i>)-2-(1,1-Dicyclohexyl-3-phenylallyl)-5,5-dimethyl-1,3,2-dioxaborinane |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Elliott, Mark C.; Jones, Dyfyr Heulyn; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1403 |
| a | 9.4967 ± 0.0003 Å |
| b | 11.2837 ± 0.0002 Å |
| c | 12.0297 ± 0.0004 Å |
| α | 109.897 ± 0.002° |
| β | 96.388 ± 0.002° |
| γ | 102.048 ± 0.002° |
| Cell volume | 1161.9 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238484.cif 2238484.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. |
2238484.cif 2238484.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238484.cif 2238484.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238484.cif 2238484.hkl |
| 88619 | 2013-10-02 | cif/ Adding structures of 2238484 via cif-deposit CGI script. |
2238484.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.