Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4308260
Preview
| Coordinates | 4308260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ReCl2(PPh3)2(L-Ph2) |
|---|---|
| Chemical name | Dichloro(N-benzoyl-N',N'-diphenylthioureato-O,S)bis(triphenylphosphine)rhenium(III) |
| Formula | C56 H45 Cl2 N2 O P2 Re S |
| Calculated formula | C56 H45 Cl2 N2 O P2 Re S |
| SMILES | [Re]1(Cl)(Cl)([S]=C(N=C(O1)c1ccccc1)N(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas |
| Authors of publication | Nguyen Hung Huy; Ulrich Abram |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 5310 - 5319 |
| a | 12.689 ± 0.001 Å |
| b | 13.334 ± 0.001 Å |
| c | 15.004 ± 0.001 Å |
| α | 77.87 ± 0.01° |
| β | 85.38 ± 0.01° |
| γ | 74.62 ± 0.01° |
| Cell volume | 2392.2 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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. |
4308260.cif |
| 179120 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82. |
4308260.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308260.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308260.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4308260.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.