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Information card for entry 4074690
Preview
Coordinates | 4074690.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H46 O P2 Ru |
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Calculated formula | C45 H46 O P2 Ru |
SMILES | [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(OC)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 | 15.3442 ± 0.0002 Å |
b | 11.5119 ± 0.0001 Å |
c | 22.1852 ± 0.0003 Å |
α | 90° |
β | 108.085 ± 0.001° |
γ | 90° |
Cell volume | 3725.21 ± 0.08 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0454 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1075 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4074690.html
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Users of the data should acknowledge the original authors of the
structural data.