Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074729
Preview
| Coordinates | 4074729.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H43 O0.5 Si4 Zr |
|---|---|
| Calculated formula | C22 H43 O0.5 Si4 Zr |
| Title of publication | Carbon–Hydrogen Bond Activation with a Cyclometalated Zirconocene Hydride: Mechanistic Differences between Arene and Alkane Reductive Elimination |
| Authors of publication | Bernskoetter, Wesley H.; Pool, Jaime A.; Lobkovsky, Emil; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 1092 - 1100 |
| a | 11.9803 ± 0.0004 Å |
| b | 15.6603 ± 0.0005 Å |
| c | 15.3767 ± 0.0006 Å |
| α | 90° |
| β | 99.467 ± 0.001° |
| γ | 90° |
| Cell volume | 2845.61 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4074729.cif |
| 209831 | 2018-08-17 | cif/4/ Updating bibliography in entries 4060856-4060859, 4074726-4074729. Marking entries 4060856-4060859 as duplicates of entries 4074726-4074729. |
4074729.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4074729.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074729.cif |
| 48718 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074729 via cif-deposit CGI script. |
4074729.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.