Information card for entry 4104495

Structure parameters

• Formula: C27 H52 N6 Ru Si6
• Calculated formula: C27 H52 N6 Ru Si6
• SMILES: c1cccc2[n]1[RuH]13([n]4ccccc4N([Si]1(C)C)[SiH](C)C)([n]1ccccc1N([Si]3(C)C)[SiH](C)C)[Si](C)(C)N2[SiH](C)C
• Title of publication: Versatile Coordination of 2-Pyridinetetramethyldisilazane at Ruthenium: Ru(II) vs Ru(IV) As Evidenced by NMR, X-ray, Neutron, and DFT Studies
• Authors of publication: Mary Grellier; Tahra Ayed; Jean-Claude Barthelat; Alberto Albinati; Sax Mason; Laure Vendier; Yannick Coppel; Sylviane Sabo-Etienne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7633 - 7640
• a: 18.645 ± 0.002 Å
• b: 18.645 ± 0.002 Å
• c: 19.061 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5738.5 ± 1.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No