Information card for entry 4106363

Structure parameters

• Formula: C20 H29 F3 Ir N O5
• Calculated formula: C20 H29 F3 Ir N O5
• SMILES: [Ir]12345(OC(c6[n]1cccc6)(C)C)(OC(=O)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O.O
• Title of publication: Distinguishing Homogeneous from Heterogeneous Catalysis in Electrode-Driven Water Oxidation with Molecular Iridium Complexes
• Authors of publication: Nathan D. Schley; James D. Blakemore; Navaneetha K. Subbaiyan; Christopher D. Incarvito; Francis D'Souza; Robert H. Crabtree; Gary W. Brudvig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10473 - 10481
• a: 14.666 ± 0.0016 Å
• b: 10.4157 ± 0.0012 Å
• c: 16.7525 ± 0.0018 Å
• α: 90°
• β: 113.904 ± 0.002°
• γ: 90°
• Cell volume: 2339.6 ± 0.4 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No