Information card for entry 7031716

Structure parameters

• Formula: C27 H26 F6 Ir N3 O8 S2
• Calculated formula: C27 H26 F6 Ir N3 O8 S2
• SMILES: [Ir]12345([OH2])([N](=Nc6[n]1cccc6)c1c(O)ccc6ccccc16)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Water oxidation catalysts and pH sensors based on azo-conjugated iridium/rhodium motifs.
• Authors of publication: Yu, Wei-Bin; He, Qing-Ya; Shi, Hua-Tian; Pan, Yan; Wei, Xianwen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 32
• Pages of publication: 12221 - 12227
• a: 9.205 ± 0.002 Å
• b: 11.366 ± 0.003 Å
• c: 16.818 ± 0.004 Å
• α: 102.389 ± 0.003°
• β: 96.745 ± 0.003°
• γ: 104.938 ± 0.002°
• Cell volume: 1632.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No