Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068488
Preview
| Coordinates | 4068488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | SHORE1189 |
|---|---|
| Formula | C30 H55 B2 O Ti |
| Calculated formula | C30 H55 B2 O Ti |
| SMILES | [Ti]123456([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)([O]1CCCC1)([H][B]1([H]5)C2CCCC1CCC2)[H][B]1([H]6)C2CCCC1CCC2 |
| Title of publication | β-Agostic Interactions in 15-Valence-Electron 9-BBN Hydroborate Half-Sandwich Titanium(III) Complexes |
| Authors of publication | Hamilton, Ewan J. M.; Park, Jung Su; Chen, Xuenian; Liu, Shengming; Sturgeon, Matthew R.; Meyers, Edward A.; Shore, Sheldon G. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 14 |
| Pages of publication | 3973 |
| a | 10.3837 ± 0.001 Å |
| b | 10.8332 ± 0.001 Å |
| c | 15.5094 ± 0.001 Å |
| α | 71.121 ± 0.01° |
| β | 77.439 ± 0.01° |
| γ | 63.078 ± 0.01° |
| Cell volume | 1466.7 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178574 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84. |
4068488.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068488.cif |
| 39787 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068484, 4068485, 4068486, 4068487, 4068488, 4068489, 4068490, 4068491 via cif-deposit CGI script. |
4068488.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.