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Information card for entry 4074686
Preview
| Coordinates | 4074686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H88 Cl2 N2 O4 P4 Ru2 |
|---|---|
| Calculated formula | C89 H88 Cl2 N2 O4 P4 Ru2 |
| SMILES | ClCCl.[Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium σ-Arylacetylides of the Formula [(η2-dppe)(η5-C5Me5)Ru(C⋮C)-1,4-(C6H4)X][PF6]n(n= 0, 1; X = NO2, CN, F, H, OMe, NH2) |
| Authors of publication | Paul, Frédéric; Ellis, Benjamin G.; Bruce, Michael I.; Toupet, Loic; Roisnel, Thierry; Costuas, Karine; Halet, Jean-François; Lapinte, Claude |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 649 |
| a | 12.8706 ± 0.0002 Å |
| b | 14.6699 ± 0.0003 Å |
| c | 22.5006 ± 0.0005 Å |
| α | 89.7202 ± 0.0007° |
| β | 85.8538 ± 0.0006° |
| γ | 66.62 ± 0.001° |
| Cell volume | 3888.01 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1043 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1837 |
| Weighted residual factors for all reflections included in the refinement | 0.2032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178635 (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 4/07/46. |
4074686.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074686.cif |
| 48657 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074686 via cif-deposit CGI script. |
4074686.cif |
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Users of the data should acknowledge the original authors of the
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