Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520065
Preview
Coordinates | 1520065.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H34 F3 Ir N2 O4 |
---|---|
Calculated formula | C29 H34 F3 Ir N2 O4 |
SMILES | [Ir]123([N]4=C(OCC4(C)C)c4c3c(c(cc4C)C)C3=[N]1C(CO3)(C)C)([O]=C(O2)C(F)(F)F)Cc1cc(cc(c1)C)C |
Title of publication | Activation and Oxidation of Mesitylene C‒H Bonds by (Phebox)Iridium(III) Complexes |
Authors of publication | Zhou, Meng; Johnson, Samantha I.; Gao, Yang; Emge, Thomas J.; Nielsen, Robert J.; Goddard, William A.; Goldman, Alan S. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 12 |
Pages of publication | 2879 |
a | 20.8528 ± 0.0008 Å |
b | 11.8997 ± 0.0005 Å |
c | 22.661 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5623.1 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0879 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.1303 |
Weighted residual factors for all reflections included in the refinement | 0.1436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
140194 (current) | 2015-07-05 | cif/ Updating files of 1520065, 1520066, 1520067 Original log message: Adding full bibliography for 1520065--1520067.cif. |
1520065.cif |
137511 | 2015-05-29 | cif/ Adding structures of 1520065 via cif-deposit CGI script. |
1520065.cif |
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.