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Information card for entry 4083892
Preview
Coordinates | 4083892.cif |
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Original paper (by DOI) | HTML |
Formula | C59 H57 Cl P4 Ru Si |
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Calculated formula | C59 H57 Cl P4 Ru Si |
Title of publication | Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C\τb CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C\τb CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm |
Authors of publication | Marqués-González, Santiago; Parthey, Matthias; Yufit, Dmitry S.; Howard, Judith A. K.; Kaupp, Martin; Low, Paul J. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 18 |
Pages of publication | 4947 |
a | 9.8038 ± 0.0007 Å |
b | 12.51 ± 0.0005 Å |
c | 23.4636 ± 0.0016 Å |
α | 77.54 ± 0.005° |
β | 78.486 ± 0.006° |
γ | 68.888 ± 0.005° |
Cell volume | 2597.7 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0999 |
Residual factor for significantly intense reflections | 0.0558 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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