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Information card for entry 4079226
Preview
Coordinates | 4079226.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H44 P2 Ru |
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Calculated formula | C46 H44 P2 Ru |
SMILES | [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#CC#Cc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
Title of publication | Iron and Ruthenium σ-Polyynyls of the General Formula [{M(dppe)Cp*}‒(C≡C)n‒R]0/+(M = Fe, Ru): An Experimental and Theoretical Investigation |
Authors of publication | Gendron, Frédéric; Burgun, Alexandre; Skelton, Brian W.; White, Allan H.; Roisnel, Thierry; Bruce, Michael I.; Halet, Jean-François; Lapinte, Claude; Costuas, Karine |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 19 |
Pages of publication | 6796 |
a | 10.6501 ± 0.0004 Å |
b | 35.731 ± 0.0013 Å |
c | 10.2532 ± 0.0003 Å |
α | 90° |
β | 107.285 ± 0.003° |
γ | 90° |
Cell volume | 3725.5 ± 0.2 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0594 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0774 |
Weighted residual factors for all reflections included in the refinement | 0.0813 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4079226.html
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