Information card for entry 7025098

Structure parameters

• Formula: C100 H100 F12 Ir4 N4 O24 S4
• Calculated formula: C100 H92 F12 Ir4 N4 O24 S4
• SMILES: c12c(cccc2)c2c3c4c1O[Ir]15678([n]9ccc(cc9)c9cc[n](cc9)[Ir]9%10%11%12%13(Oc%14c%15c%16c(c%17ccccc%17c%15O9)O[Ir]9%15%17%18([n]%19ccc(c%20cc[n](cc%20)[Ir]%20%21%22%23(Oc3c3c(cccc3)c4O1)(O2)[c]1([c]%20([c]%21([c]%22([c]%231C)C)C)C)C)cc%19)(Oc%16c1ccccc%141)[c]1([c]%18([c]%17([c]%15([c]91C)C)C)C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]6([c]8([c]7([c]51C)C)C)C)C.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-].O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Self-assembled half-sandwich Ir, Rh-based organometallic molecular boxes for reversible trapping of halocarbon molecules.
• Authors of publication: Han, Ying-Feng; Fei, Yue; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3976 - 3984
• a: 12.834 ± 0.005 Å
• b: 16.026 ± 0.007 Å
• c: 16.992 ± 0.007 Å
• α: 72.393 ± 0.007°
• β: 79.832 ± 0.006°
• γ: 66.762 ± 0.006°
• Cell volume: 3054 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction 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 all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No