Information card for entry 7055279

Structure parameters

• Formula: C104 H100 F12 Ir4 N12 O16 S4
• Calculated formula: C104 H100 F12 Ir4 N12 O16 S4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[N](=Nc2c(O6)ccc3c2cccc3)c2c[n](ccc2)[Ir]23456([N](=Nc7c(O2)ccc2c7cccc2)c2c[n](ccc2)[Ir]2789%10([c]%11([c]2([c]7([c]8([c]9%11C)C)C)C)C)[N](=Nc2c(O%10)ccc7c2cccc7)c2c[n](ccc2)[Ir]2789%10([N](c%11c[n]1ccc%11)=Nc1c(O2)ccc2c1cccc2)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C)C)C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(S(=O)(=O)[O-])(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(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: 14.964 ± 0.008 Å
• b: 24.495 ± 0.014 Å
• c: 15.987 ± 0.009 Å
• α: 90°
• β: 109.982 ± 0.006°
• γ: 90°
• Cell volume: 5507 ± 5 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: 0.1351
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No