Information card for entry 4516733

Structure parameters

• Formula: C31 H26 Cl3 N7 Ru
• Calculated formula: C31 H26 Cl3 N7 Ru
• SMILES: [Ru]123(Cl)([n]4ccccc4N=C4N1C(=Nc1[n]2cccc1)c1c4cccc1)[n]1c(C)cccc1c1[n]3c(ccc1)C.C(Cl)Cl
• Title of publication: Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects
• Authors of publication: Ono, Takashi; Qu, Shuanglin; Gimbert-Suriñach, Carolina; Johnson, Michelle A.; Marell, Daniel J.; Benet-Buchholz, Jordi; Cramer, Christopher J.; Llobet, Antoni
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5932
• a: 10.3114 ± 0.0015 Å
• b: 14.828 ± 0.002 Å
• c: 18.855 ± 0.003 Å
• α: 90°
• β: 92.38 ± 0.005°
• γ: 90°
• Cell volume: 2880.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No