Information card for entry 7025096

Structure parameters

• Formula: C90 H88 Cl4 F12 N4 O22 Rh4 S4
• Calculated formula: C90 H84 Cl4 F12 N4 O22 Rh4 S4
• SMILES: c12c3c4c5ccccc5c5O[Rh]6789([n]%10cc[n](cc%10)[Rh]%10%11%12%13%14(Oc%15c%16c(O%10)c%10c(c%17O[Rh]%18%19%20%21([n]%22cc[n](cc%22)[Rh]%22%23%24%25(O4)(O1)[c]1([c]%22([c]%23([c]%24([c]%251C)C)C)C)C)(Oc(c1c%15cccc1)c%16%17)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)cccc%10)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)(Oc(c35)c1c2cccc1)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].C(=C(Cl)Cl)(Cl)Cl.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: 13.06 ± 0.005 Å
• b: 13.31 ± 0.005 Å
• c: 16.752 ± 0.007 Å
• α: 67.037 ± 0.006°
• β: 77.428 ± 0.005°
• γ: 77.261 ± 0.006°
• Cell volume: 2587 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1373
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.741
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No