Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083756
Preview
Coordinates | 4083756.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | cmpd15 |
---|---|
Chemical name | cmpd15 |
Formula | C21 H35 Mo N3 O |
Calculated formula | C21 H35 Mo N3 O |
SMILES | [Mo]12345(C#[O])([N]#CC)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
Title of publication | Catalytic Production of Isocyanates via Orthogonal Atom and Group Transfers Employing a Shared Formal Group 6 M(II)/M(IV) Redox Cycle |
Authors of publication | Yonke, Brendan L.; Reeds, Jonathan P.; Fontaine, Philip P.; Zavalij, Peter Y.; Sita, Lawrence R. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Pages of publication | 140626135101001 |
a | 14.5544 ± 0.0006 Å |
b | 15.7135 ± 0.0006 Å |
c | 19.3095 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4416.1 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0237 |
Residual factor for significantly intense reflections | 0.02 |
Weighted residual factors for significantly intense reflections | 0.0437 |
Weighted residual factors for all reflections included in the refinement | 0.045 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
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/4083756.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.