Information card for entry 7025093

Structure parameters

• Formula: C88 H88 F12 N4 O22 Rh4 S4
• Calculated formula: C88 H84 F12 N4 O22 Rh4 S4
• SMILES: c12c3c4c5ccccc5c5O[Rh]6789(Oc(c35)c3c2cccc3)([n]2cc[n](cc2)[Rh]235%10%11(Oc%12c%13c(c%14ccccc%14c%14O[Rh]%15%16%17%18(Oc(c%13%14)c%13ccccc%12%13)([n]%12cc[n](cc%12)[Rh]%12%13%14%19(O1)(O4)[c]1([c]%12([c]%13([c]%14([c]%191C)C)C)C)C)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)O2)[c]1([c]3([c]5([c]%10([c]%111C)C)C)C)C)[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-].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: 13.093 ± 0.006 Å
• b: 13.414 ± 0.006 Å
• c: 16.831 ± 0.007 Å
• α: 66.904 ± 0.006°
• β: 77.127 ± 0.006°
• γ: 76.342 ± 0.007°
• Cell volume: 2614 ± 2 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: 0.1121
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No