Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070864
Preview
| Coordinates | 4070864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [eta5-{1-((C5Me4)methyl)pyridin-2-one}Ru(eta6-benzene)]PF6 |
|---|---|
| Formula | C21 H26 F6 N O2 P Ru |
| Calculated formula | C21 H24 F6 N O2 P Ru |
| SMILES | [Ru]123456789([c]%10([c]6(C)[c]5([c]1([c]2%10C)Cn1ccccc1=O)C)C)[cH]1[cH]7[cH]3[cH]9[cH]8[cH]41.[P](F)(F)(F)(F)(F)[F-].O |
| Title of publication | [(η5-C5Me4CH2R)Ru(η6-arene)]+and [(η5-C5Me4CH2R)Ru(CH3CN)3]+Compounds Possessing Pendant Arms |
| Authors of publication | Fairchild, Robert M.; Holman, K. Travis |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 8 |
| Pages of publication | 1823 |
| a | 6.872 ± 0.005 Å |
| b | 10.792 ± 0.008 Å |
| c | 14.599 ± 0.011 Å |
| α | 97.798 ± 0.018° |
| β | 95.328 ± 0.018° |
| γ | 91.472 ± 0.014° |
| Cell volume | 1067.2 ± 1.4 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178597 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08. |
4070864.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070864.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070864.cif |
| 42796 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070864 via cif-deposit CGI script. |
4070864.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.