Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4108862
Preview
Coordinates | 4108862.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H59 Cr N3 |
---|---|
Calculated formula | C37 H59 Cr N3 |
SMILES | [Cr]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)N(C)C |
Title of publication | Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering β-Diketiminate Ligand |
Authors of publication | Hongjun Fan; Debashis Adhikari; Anas A. Saleh; Rodney L. Clark; Francisco J. Zuno-Cruz; Gloria Sanchez Cabrera; John C. Huffman; Maren Pink; Daniel J. Mindiola; Mu-Hyun Baik |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 17351 - 17361 |
a | 9.7282 ± 0.0007 Å |
b | 17.3211 ± 0.0011 Å |
c | 21.309 ± 0.0014 Å |
α | 90° |
β | 95.8084 ± 0.0012° |
γ | 90° |
Cell volume | 3572.2 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0681 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1514 |
Weighted residual factors for all reflections included in the refinement | 0.1649 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
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/4108862.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.