Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070518
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4070518.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H35 B F4 Mo O7 P2 |
---|---|
Calculated formula | C22 H35 B F4 Mo O7 P2 |
SMILES | [Mo]123456([P](OC)(OC)OC)([P](OC)(OC)OC)([CH]7=[CH]1[CH]2=[CH]3C4[CH]5=[CH]67)=C=Cc1ccccc1.[B](F)(F)(F)[F-].OC |
Title of publication | Metallacumulenylidene Complexes in the Cycloheptatrienyl Molybdenum Series [Mo{(C)nCR2}L2(η-C7H7)]+(n= 0−2; L2= P-Donor Ligand). X-ray Crystal Structures of [Mo{CC(H)Ph}{P(OMe)3}2(η-C7H7)][BF4] and [Mo(CCCPh2)(dppe)(η-C7H7)][PF6] and DFT Investigation of Cumulenylidene Ligand Orientations |
Authors of publication | Grime, Richard W.; Helliwell, Madeleine; Hussain, Zaffar I.; Lancashire, Hannah N.; Mason, Christopher R.; McDouall, Joseph J. W.; Mydlowski, Christopher M.; Whiteley, Mark W. |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 5 |
Pages of publication | 857 |
a | 10.5384 ± 0.0014 Å |
b | 13.0298 ± 0.0017 Å |
c | 20.266 ± 0.003 Å |
α | 90° |
β | 93.439 ± 0.002° |
γ | 90° |
Cell volume | 2777.8 ± 0.7 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0492 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.073 |
Weighted residual factors for all reflections included in the refinement | 0.078 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4070518.html
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.