Information card for entry 4347606

Structure parameters

• Formula: C26 H23 Cl F3 N5 O11 Ru S
• Calculated formula: C26 H23 Cl F3 N5 O11 Ru S
• SMILES: [Ru]123([OH2])([n]4c(cccc4O)c4[n]1c(ccc4)O)[n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1.Cl(=O)(=O)(=O)[O-].S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Noninnocent Proton-Responsive Ligand Facilitates Reductive Deprotonation and Hinders CO2 Reduction Catalysis in [Ru(tpy)(6DHBP)(NCCH3)](2+) (6DHBP = 6,6'-(OH)2bpy).
• Authors of publication: Duan, Lele; Manbeck, Gerald F.; Kowalczyk, Marta; Szalda, David J.; Muckerman, James T.; Himeda, Yuichiro; Fujita, Etsuko
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4582 - 4594
• a: 16.1735 ± 0.0008 Å
• b: 15.9616 ± 0.0006 Å
• c: 11.9448 ± 0.0005 Å
• α: 90°
• β: 101.142 ± 0.002°
• γ: 90°
• Cell volume: 3025.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No