Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7704995
Preview
| Coordinates | 7704995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V) |
|---|---|
| Chemical name | cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V) |
| Formula | C29 H26 Cl2 N2 O5 P Re |
| Calculated formula | C29 H26 Cl2 N2 O5 P Re |
| SMILES | [Re]1(=O)(Cl)(Cl)([N]2=C(OCC2(C)C)c2c(O1)ccc(c2)N(=O)=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Isomers in chlorido and alkoxido-substituted oxidorhenium(v) complexes: effects on catalytic epoxidation activity. |
| Authors of publication | Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 32 |
| Pages of publication | 11142 - 11149 |
| a | 10.7088 ± 0.0004 Å |
| b | 10.7534 ± 0.0004 Å |
| c | 12.8027 ± 0.0005 Å |
| α | 77.6402 ± 0.0017° |
| β | 87.6176 ± 0.0018° |
| γ | 82.1537 ± 0.0018° |
| Cell volume | 1426.54 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0627 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256066 (current) | 2020-09-06 | cif/ Updating files of 7704994, 7704995, 7704996 Original log message: Adding full bibliography for 7704994--7704996.cif. |
7704995.cif |
| 254757 | 2020-08-04 | cif/ Adding structures of 7704994, 7704995, 7704996 via cif-deposit CGI script. |
7704995.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.