Information card for entry 4128254

Structure parameters

• Formula: C32 H28 F12 N6 O2 P2 Ru
• Calculated formula: C32 H28 F12 N6 O2 P2 Ru
• 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: 13.637 ± 0.0006 Å
• b: 17.224 ± 0.0007 Å
• c: 16.2229 ± 0.0007 Å
• α: 90°
• β: 109.735 ± 0.001°
• γ: 90°
• Cell volume: 3586.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No