Information card for entry 4128253

Structure parameters

• Formula: C36 H37 F12 N7 O2 P2 Ru
• Calculated formula: C36 H37 F12 N7 O2 P2 Ru
• SMILES: [Ru]123([n]4c(c5[n]1c(c1[n]2cccc1)ccc5)cccc4)([n]1c(N2C=3N(C)c3c2cccc3)cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
• 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: 8.8554 ± 0.0003 Å
• b: 8.816 ± 0.0003 Å
• c: 50.7233 ± 0.0017 Å
• α: 90°
• β: 92.385 ± 0.002°
• γ: 90°
• Cell volume: 3956.5 ± 0.2 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: 0.0462
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No