Information card for entry 7055280

Structure parameters

• Formula: C104 H100 F12 N12 O16 Rh4 S4
• Calculated formula: C104 H100 F12 N12 O16 Rh4 S4
• SMILES: FC(F)(F)S(=O)(=O)[O-].FC(F)(S(=O)(=O)[O-])F.[N]12=Nc3c(O[Rh]45672([n]2cc([N]8=Nc9c(O[Rh]%10%11%12%138([c]8([c]%10([c]%11([c]%12([c]%138C)C)C)C)C)[n]8cc([N]%10=Nc%11c(O[Rh]%12%13%14%15%10([n]%10cc([N]%16=Nc%17c(O[Rh]%18%19%20%21%16([n]%16cc1ccc%16)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)ccc1ccccc%171)ccc%10)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)ccc1c%11cccc1)ccc8)ccc1ccccc91)ccc2)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C)ccc1c3cccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Heterogeneous catalysis of water oxidation supported by a novel metallamacrocycle
• Authors of publication: Yu, Wei-Bin; He, Qing-Ya; Shi, Hua-Tian; Wei, Xianwen
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 2354
• a: 14.94 ± 0.004 Å
• b: 24.403 ± 0.006 Å
• c: 15.917 ± 0.004 Å
• α: 90°
• β: 109.611 ± 0.003°
• γ: 90°
• Cell volume: 5466 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No