Information card for entry 7038740

Structure parameters

• Formula: C80 H108 F12 Ir4 N8 O16 S4
• Calculated formula: C80 H108 F12 Ir4 N8 O16 S4
• SMILES: c1[n]2c(ccc1)C1=C3C(=O)O[Ir]45671([n]1cc[n](cc1)[Ir]189%10%11(C%12=C(c%13cccc[n]1%13)[Ir]1%13%14%15([n]%16cc[n]([Ir]%17%18%19%2023[c]2([c]%20([c]%19([c]%18([c]%172C)C)C)C)C)cc%16)(OC%12=O)[c]2([c]1([c]%13([c]%14([c]%152C)C)C)C)C)[c]1([c]%11([c]%10([c]9([c]81C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.[NH+](CC)(CC)CC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].[NH+](CC)(CC)CC
• Title of publication: Half-sandwich rhodium and iridium metallamacrocycles constructed via C-H activation.
• Authors of publication: Lin, Lin; Zhang, Ying-Ying; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 7014 - 7021
• a: 14.728 ± 0.015 Å
• b: 14.785 ± 0.016 Å
• c: 15.17 ± 0.03 Å
• α: 117.078 ± 0.017°
• β: 91.549 ± 0.016°
• γ: 117.8 ± 0.012°
• Cell volume: 2479 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No