Information card for entry 4104706

Structure parameters

• Formula: C77 H93 B F24 N8 O Ru
• Calculated formula: C77 H92 B F24 N8 O Ru
• Title of publication: Formation of [Ru(NHC)4(η2-O2)H]+: An Unusual, High Frequency Hydride Chemical Shift and Facile, Reversible Coordination of O2
• Authors of publication: L. Jonas L. Häller; Elena Mas-Marzá; Aitor Moreno; John P. Lowe; Stuart A. Macgregor; Mary F. Mahon; Paul S. Pregosin; Michael K. Whittlesey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9618 - 9619
• a: 19.572 ± 0.0003 Å
• b: 21.174 ± 0.0003 Å
• c: 20.244 ± 0.0003 Å
• α: 90°
• β: 104.875 ± 0.001°
• γ: 90°
• Cell volume: 8108.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No