Information card for entry 4103488

Structure parameters

• Formula: C16 H35 Cl2 Ir N2 O2
• Calculated formula: C16 H35 Cl2 Ir N2 O2
• SMILES: [Ir]12345(Cl)([N](CC[N]1(C)C)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Cl-].O.O
• Title of publication: Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis
• Authors of publication: James D. Blakemore; Nathan D. Schley; David Balcells; Jonathan F. Hull; Gerard W. Olack; Christopher D. Incarvito; Odile Eisenstein; Gary W. Brudvig; Robert H. Crabtree
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16017 - 16029
• a: 9.195 ± 0.002 Å
• b: 14.501 ± 0.004 Å
• c: 15.944 ± 0.004 Å
• α: 87.066 ± 0.006°
• β: 86.709 ± 0.005°
• γ: 82.824 ± 0.006°
• Cell volume: 2103.7 ± 0.9 ų
• Cell temperature: 223.1 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 significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No