Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071136
Preview
Coordinates | 4071136.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H20 Mo S2 |
---|---|
Calculated formula | C14 H20 Mo S2 |
SMILES | [cH]12[cH]3[Mo]4567892([cH]1[cH]4[cH]37)(SCC)([cH]1[cH]9[cH]8[cH]6[cH]51)SCC |
Title of publication | Degradation of a VX Analogue: First Organometallic Reagent To Promote Phosphonothioate Hydrolysis Through Selective P−S Bond Scission |
Authors of publication | Kuo, Louis Y.; Adint, Tyler T.; Akagi, Allison E.; Zakharov, Lev |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 11 |
Pages of publication | 2560 |
a | 13.271 ± 0.003 Å |
b | 6.9263 ± 0.0016 Å |
c | 15.256 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1402.3 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0536 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0595 |
Weighted residual factors for all reflections included in the refinement | 0.0696 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/4071136.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.