Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4065039
Preview
| Coordinates | 4065039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H35 B10 Cl Ir P S |
|---|---|
| Calculated formula | C24 H35 B10 Cl Ir P S |
| SMILES | [Ir]12345(Cl)([S]=P([C]6789[BH]%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%196([BH]6%207[BH]78%10[BH]8%11%13[BH]%10%14%16[BH]%17%196[BH]%2078%10)[C]19%12%15%18)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | Monophosphine-o-Carborane Sulfide as a Noninnocent Ligand for C,S, S,S′, and B,S,S′ Coordination Modes of Half-Sandwich Iridium and Rhodium Complexes |
| Authors of publication | Yao, Zi-Jian; Jin, Guo-Xin |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5365 |
| a | 10.1268 ± 0.0007 Å |
| b | 11.9506 ± 0.0008 Å |
| c | 24.0726 ± 0.0016 Å |
| α | 90° |
| β | 91.475 ± 0.001° |
| γ | 90° |
| Cell volume | 2912.3 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0231 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0541 |
| Weighted residual factors for all reflections included in the refinement | 0.0559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/50. |
4065039.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065039.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065039.cif |
| 33140 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065038, 4065039, 4065040, 4065041, 4065042 via cif-deposit CGI script. |
4065039.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.