Information card for entry 4349270

Structure parameters

• Formula: C46 H43 F12 Ir N10 O12 Ru S4
• Calculated formula: C46 H43 F12 Ir N10 O12 Ru S4
• Title of publication: Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H₂ Evolution Catalyst.
• Authors of publication: Brereton, Kelsey R.; Pitman, Catherine L.; Cundari, Thomas R.; Miller, Alexander J. M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 12042 - 12051
• a: 14.826 ± 0.0003 Å
• b: 15.0728 ± 0.0003 Å
• c: 17.1738 ± 0.0004 Å
• α: 91.6565 ± 0.0012°
• β: 103.352 ± 0.0011°
• γ: 119.056 ± 0.001°
• Cell volume: 3218.93 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No