Information card for entry 4347608

Structure parameters

• Formula: C26 H23 N5 O6 Ru
• Calculated formula: C26 H23 N5 O6 Ru
• SMILES: [Ru]123(n4c(cccc4=O)c4n1c(=O)ccc4)([n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1)C#[O].O.O.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: 25.4619 ± 0.0008 Å
• b: 13.4074 ± 0.0004 Å
• c: 17.7238 ± 0.0006 Å
• α: 90°
• β: 124.627 ± 0.001°
• γ: 90°
• Cell volume: 4978.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No