Information card for entry 7007639

Structure parameters

• Formula: C24 H29 F6 Ir N2 O9 S2
• Calculated formula: C24 H29 F6 Ir N2 O9 S2
• SMILES: [Ir]12345([OH2])([n]6ccc(OC)cc6c6[n]1ccc(OC)c6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Mechanistic investigation of CO2 hydrogenation by Ru(II) and Ir(III) aqua complexes under acidic conditions: two catalytic systems differing in the nature of the rate determining step.
• Authors of publication: Ogo, Seiji; Kabe, Ryota; Hayashi, Hideki; Harada, Ryosuke; Fukuzumi, Shunichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 39
• Pages of publication: 4657 - 4663
• a: 8.645 ± 0.002 Å
• b: 11.453 ± 0.003 Å
• c: 17.937 ± 0.005 Å
• α: 79.809 ± 0.01°
• β: 88.37 ± 0.01°
• γ: 63.842 ± 0.008°
• Cell volume: 1566.5 ± 0.7 ų
• Cell temperature: 173.2 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 significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No