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Information card for entry 4065813
Preview
Coordinates | 4065813.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H22 N2 O8 Ru3 Si |
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Calculated formula | C17 H22 N2 O8 Ru3 Si |
SMILES | C[N]1(C)[NH]2[Ru]345(C[CH]6=[C](C)([Ru]7246(C(=O)[Ru]157(C3=O)(C#[O])C#[O])(C#[O])C#[O])[Si](C)(C)C)(C#[O])C#[O] |
Title of publication | From Allenes to Edge-Bridging Allyl Ligands or Face-Capping Alkenyl Ligands on a Triruthenium Hydrido Carbonyl Cluster: An Experimental and DFT Computational Study† |
Authors of publication | Cabeza, Javier A.; del Río, Ignacio; Fernández-Colinas, José M.; Pérez-Carreño, Enrique; Vázquez-García, Digna |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 21 |
Pages of publication | 4818 |
a | 9.5519 ± 0.0002 Å |
b | 9.4221 ± 0.0002 Å |
c | 26.6438 ± 0.0006 Å |
α | 90° |
β | 95.45 ± 0.001° |
γ | 90° |
Cell volume | 2387.07 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0336 |
Residual factor for significantly intense reflections | 0.0248 |
Weighted residual factors for significantly intense reflections | 0.0788 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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