Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064872
Preview
Coordinates | 4064872.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H39 Cl2 Mo2 O2 P Se |
---|---|
Calculated formula | C32 H39 Cl2 Mo2 O2 P Se |
SMILES | [Mo]1234567([Mo]89%10%11%12([P]1(C1CCCCC1)C1CCCCC1)([Se]2=[C]38c1ccccc1)(C#[O])[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]71.C(Cl)Cl |
Title of publication | Multisite Reactivity of the Central Mo2CP Core in the Unsaturated Carbyne-Bridged Complex [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(CO)2] |
Authors of publication | Alvarez, M. Angeles; García, M. Esther; Menéndez, Sonia; Ruiz, Miguel A. |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 14 |
Pages of publication | 3694 |
a | 10.0964 ± 0.0004 Å |
b | 15.835 ± 0.0006 Å |
c | 21.7892 ± 0.0008 Å |
α | 90° |
β | 115.617 ± 0.002° |
γ | 90° |
Cell volume | 3141.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.0837 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.0595 |
Weighted residual factors for all reflections included in the refinement | 0.071 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
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/4064872.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.