Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071096
Preview
| Coordinates | 4071096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H28 Cl F6 N O2 P2 Ru |
|---|---|
| Calculated formula | C27 H28 Cl F6 N O2 P2 Ru |
| SMILES | [Ru]123456(Cl)([P](OC[C@@H](OC)[c]76[cH]1[cH]2[cH]3[cH]4[cH]57)(c1ccccc1)c1ccccc1)[NH2]c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Diastereoselective Routes to [Amino{σ(P):η6-(ansa-phosphinite)benzene}chlororuthenium(II)] PF6Salts: Kinetic versus Thermodynamic Preferences |
| Authors of publication | Weber, Immo; Heinemann, Frank W.; Bauer, Walter; Superchi, Stefano; Zahl, Achim; Richter, Daniela; Zenneck, Ulrich |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 16 |
| Pages of publication | 4116 |
| a | 9.364 ± 0.001 Å |
| b | 15.414 ± 0.002 Å |
| c | 9.544 ± 0.002 Å |
| α | 90° |
| β | 93.54 ± 0.01° |
| γ | 90° |
| Cell volume | 1374.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0443 |
| Weighted residual factors for all reflections included in the refinement | 0.0452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4071096.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071096.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071096.cif |
| 43041 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071096 via cif-deposit CGI script. |
4071096.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.