Information card for entry 4514281

Structure parameters

• Formula: C17 H25 Ir N2 O6 S
• Calculated formula: C17 H25 Ir N2 O6 S
• SMILES: [Ir]12345([OH2])([n]6ccccc6C(=O)N1C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.S(=O)(=O)([O-])O
• Title of publication: CO2 Hydrogenation Catalysts with Deprotonated Picolinamide Ligands
• Authors of publication: Kanega, Ryoichi; Onishi, Naoya; Szalda, David J.; Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko; Himeda, Yuichiro
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6426
• a: 9.919 ± 0.006 Å
• b: 10.244 ± 0.005 Å
• c: 10.412 ± 0.006 Å
• α: 65.248 ± 0.012°
• β: 89.25 ± 0.02°
• γ: 80.89 ± 0.02°
• Cell volume: 947 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No