Information card for entry 4128255

Structure parameters

• Formula: C36.08 H19 F6 N6 O10 Ru S2
• Calculated formula: C36.0833 H19 F6 N6 O10 Ru S2
• Title of publication: The Trans Effect in Electrocatalytic CO₂ Reduction: Mechanistic Studies of Asymmetric Ruthenium Pyridyl-Carbene Catalysts.
• Authors of publication: Gonell, Sergio; Massey, Marsha D.; Moseley, Ian P.; Schauer, Cynthia K.; Muckerman, James T.; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6658 - 6671
• a: 14.0654 ± 0.0011 Å
• b: 18.8075 ± 0.0013 Å
• c: 15.5986 ± 0.0011 Å
• α: 90°
• β: 114.047 ± 0.004°
• γ: 90°
• Cell volume: 3768.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No