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Information card for entry 4083891
Preview
Coordinates | 4083891.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H53 Cl P4 Ru |
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Calculated formula | C62 H53 Cl P4 Ru |
SMILES | [Ru]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#C |
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 | 11.5037 ± 0.0007 Å |
b | 22.4968 ± 0.0008 Å |
c | 19.4374 ± 0.001 Å |
α | 90° |
β | 94.037 ± 0.006° |
γ | 90° |
Cell volume | 5017.8 ± 0.4 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 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 | 0.047 |
Residual factor for significantly intense reflections | 0.0376 |
Weighted residual factors for significantly intense reflections | 0.0936 |
Weighted residual factors for all reflections included in the refinement | 0.0987 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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