Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545604
Preview
| Coordinates | 1545604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H34 Br6 N9 Ni O2 Re |
|---|---|
| Calculated formula | C27 H34 Br6 N9 Ni O2 Re |
| SMILES | [Re](Br)(Br)(Br)(Br)([Br-])[Br-].[Ni]12([O]=[N]3C(OCC3(C)C)(c3[n]1cccc3)c1[n]2cccc1)([N]#CC)([N]#CC)[N]#CC.N#CC.N#CC.N#CC |
| Title of publication | Hexahalorhenate(iv) salts of metal oxazolidine nitroxides. |
| Authors of publication | Pedersen, Anders H.; Geoghegan, Blaise L.; Nichol, Gary S.; Lupton, David W.; Murray, Keith S.; Martínez-Lillo, José; Gass, Ian A.; Brechin, Euan K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 16 |
| Pages of publication | 5250 - 5259 |
| a | 11.3999 ± 0.0004 Å |
| b | 23.9868 ± 0.0008 Å |
| c | 14.3655 ± 0.0006 Å |
| α | 90° |
| β | 91.166 ± 0.003° |
| γ | 90° |
| Cell volume | 3927.4 ± 0.3 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196416 (current) | 2017-05-06 | cif/ Updating files of 1545597, 1545598, 1545599, 1545600, 1545601, 1545602, 1545603, 1545604, 1545605, 1545606, 1545607 Original log message: Adding full bibliography for 1545597--1545607.cif. |
1545604.cif |
| 194372 | 2017-03-21 | cif/ Adding structures of 1545597, 1545598, 1545599, 1545600, 1545601, 1545602, 1545603, 1545604, 1545605, 1545606, 1545607 via cif-deposit CGI script. |
1545604.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.