Information card for entry 4314986

Structure parameters

• Formula: C80 H92 F12 Ir4 N4 O20 S4
• Calculated formula: C80 H92 F12 Ir4 N4 O20 S4
• SMILES: FC(S(=O)(=O)[O-])(F)F.[c]12([c]3([c]4([c]5([c]1(C)[Ir]162345[n]2ccc(C3=CC(C)=[O][Ir]4578([n]9ccc(C%10=CC(C)=[O][Ir]%11%12%13%14([n]%15ccc(C%16=CC(C)=[O][Ir]%17%18%19%20([n]%21ccc(C(C=C(C)O1)=[O]6)cc%21)(O%16)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)cc%15)(O%10)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)cc9)(O3)[c]1([c]4([c]5([c]7([c]81C)C)C)C)C)cc2)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Two-Step Assembly of Multinuclear Metallacycles with Half-Sandwich Ir, Rh, and Ru Fragments for Counteranion Encapsulation
• Authors of publication: Guo-Liang Wang; Yue-Jian Lin; Heinz Berke; Guo-Xin Jin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2193 - 2201
• a: 19.715 ± 0.012 Å
• b: 19.715 ± 0.012 Å
• c: 12.65 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4917 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No