Information card for entry 7025099

Structure parameters

• Formula: C104 H116 F12 N4 O28 Rh4 S4
• Calculated formula: C104 H98 F12 N4 O28 Rh4 S4
• SMILES: c12c3c4c5c(cccc5)c5O[Rh]6789([n]%10ccc(cc%10)c%10cc[n](cc%10)[Rh]%10%11%12%13%14(Oc%15c%16c(c%17ccccc%17c%17O[Rh]%18%19%20%21([n]%22ccc(c%23cc[n](cc%23)[Rh]%23%24%25%26(O1)(O4)[c]1([c]%23(C)[c]%24([c]%25([c]%261C)C)C)C)cc%22)(Oc(c%16%17)c1ccccc%151)[c]1([c]%18([c]%19([c]%20([c]%211C)C)C)C)C)O%10)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)(Oc(c35)c1ccccc21)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].O=S(=O)(C(F)(F)F)[O-].CO.CO.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].CO.CO.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: 12.662 ± 0.01 Å
• b: 16.174 ± 0.013 Å
• c: 16.71 ± 0.014 Å
• α: 101.244 ± 0.012°
• β: 97.315 ± 0.012°
• γ: 110.118 ± 0.011°
• Cell volume: 3081 ± 4 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: 0.1586
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No