Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4076394
Preview
Coordinates | 4076394.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H21 F6 N2 O3 P W |
---|---|
Calculated formula | C16 H21 F6 N2 O3 P W |
SMILES | [W]1234([O]5CCCC5)([cH]5[cH]1[cH]2[cH]3[CH]45)(C#[O])(C#[O])=C1N(C=CN1C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Facile Thermal W‒W Bond Homolysis in the N-Heterocyclic Carbene Containing Tungsten Dimer [CpW(CO)2(IMe)]2 |
Authors of publication | van der Eide, Edwin F.; Liu, Tianbiao; Camaioni, Donald M.; Walter, Eric D.; Bullock, R. Morris |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 5 |
Pages of publication | 1775 |
a | 7.63 ± 0.0003 Å |
b | 11.6244 ± 0.0006 Å |
c | 22.3412 ± 0.001 Å |
α | 90° |
β | 91.084 ± 0.002° |
γ | 90° |
Cell volume | 1981.18 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0459 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.1249 |
Weighted residual factors for all reflections included in the refinement | 0.1267 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178652 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63. |
4076394.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4076394.cif |
51942 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4076391, 4076392, 4076393, 4076394 via cif-deposit CGI script. |
4076394.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.