Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514555
Preview
| Coordinates | 1514555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H106 B2 Fe2 O P6 |
|---|---|
| Calculated formula | C54 H106 B2 Fe2 O P6 |
| SMILES | [Fe]12([P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)O[Fe]12[P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C |
| Title of publication | CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling |
| Authors of publication | Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 10 |
| Pages of publication | 4042 |
| a | 14.199 ± 0.004 Å |
| b | 14.985 ± 0.005 Å |
| c | 14.939 ± 0.005 Å |
| α | 90° |
| β | 103.184 ± 0.005° |
| γ | 90° |
| Cell volume | 3094.8 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1702 |
| Residual factor for significantly intense reflections | 0.0933 |
| Weighted residual factors for significantly intense reflections | 0.1635 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.533 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1514555.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514555.cif |
| 110182 | 2014-04-18 | cif/ Adding structures of 1514553, 1514554, 1514555, 1514556, 1514557, 1514558 via cif-deposit CGI script. |
1514555.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.