Information card for entry 7025092

Structure parameters

• Formula: C88 H88 F12 Ir4 N4 O22 S4
• Calculated formula: C88 H84 F12 Ir4 N4 O22 S4
• SMILES: c12c3c4c5ccccc5c5O[Ir]6789([n]%10cc[n](cc%10)[Ir]%10%11%12%13%14(Oc%15c%16c(c%17ccccc%17c%17O[Ir]%18%19%20%21([n]%22cc[n](cc%22)[Ir]%22%23%24%25(O1)(O4)[c]1([c]%22([c]%23([c]%24([c]%251C)C)C)C)C)(Oc(c1ccccc%151)c%16%17)[c]1([c]%21([c]%20([c]%19([c]%181C)C)C)C)C)O%10)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)(Oc(c1c2cccc1)c35)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.FC(F)(S(=O)(=O)[O-])F.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=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: 13.073 ± 0.004 Å
• b: 13.532 ± 0.004 Å
• c: 16.805 ± 0.005 Å
• α: 66.754 ± 0.004°
• β: 76.431 ± 0.004°
• γ: 75.778 ± 0.004°
• Cell volume: 2616 ± 1.4 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: 0.0764
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No