Information card for entry 4349271

Structure parameters

• Formula: C88 H90 F12 Ir2 N18 O13 Ru2 S4
• Calculated formula: C88 H90 F12 Ir2 N18 O13 Ru2 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: 20.0146 ± 0.0007 Å
• b: 20.9174 ± 0.0008 Å
• c: 23.3149 ± 0.0009 Å
• α: 90°
• β: 103.633 ± 0.002°
• γ: 90°
• Cell volume: 9485.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0742
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No