Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027213
Preview
Coordinates | 4027213.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H54 B F24 Ir N O2 P |
---|---|
Calculated formula | C63 H54 B F24 Ir N O2 P |
Title of publication | Development of Catalysts for the Stereoselective Hydrogenation of α,β-Unsaturated Ketones |
Authors of publication | Frauke Maurer; Volker Huch; Angelika Ullrich; Uli Kazmaier |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 5139 - 5143 |
a | 13.3456 ± 0.0017 Å |
b | 13.9614 ± 0.0018 Å |
c | 17.993 ± 0.002 Å |
α | 80.542 ± 0.004° |
β | 76.244 ± 0.004° |
γ | 81.536 ± 0.004° |
Cell volume | 3191.6 ± 0.7 Å3 |
Cell temperature | 142 ± 2 K |
Ambient diffraction temperature | 142 ± 2 K |
Number of distinct elements | 8 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0702 |
Residual factor for significantly intense reflections | 0.0613 |
Weighted residual factors for significantly intense reflections | 0.1567 |
Weighted residual factors for all reflections included in the refinement | 0.1643 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178451 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72. |
4027213.cif |
81285 | 2013-04-15 | cif/ Adding structures of 4027213 via cif-deposit CGI script. |
4027213.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.