Information card for entry 7030024

Structure parameters

• Formula: C27 H30 N2 O6 Ru S
• Calculated formula: C27 H30 N2 O6 Ru S
• SMILES: [Ru]123456([c]7([cH]5[cH]4[c]3([cH]2[cH]17)C(C)C)C)([N](c1ccc(cc1)S(=O)(=O)[O-])=Nc1c2ccccc2ccc1O6)[OH2].CO
• Title of publication: Azo-conjugated half-sandwich Rh/Ru complexes for homogeneous water-oxidation catalysis.
• Authors of publication: Yu, Wei-Bin; He, Qing-Ya; Shi, Hua-Tian; Jia, Juan-Ying; Wei, Xianwen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6561 - 6566
• a: 8.1613 ± 0.0019 Å
• b: 23.432 ± 0.005 Å
• c: 14.284 ± 0.003 Å
• α: 90°
• β: 100.121 ± 0.003°
• γ: 90°
• Cell volume: 2689.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No