Information card for entry 7025100

Structure parameters

• Formula: C104 H96 F12 N4 O20 Rh4 S4
• Calculated formula: C102 H96 F6 N4 O14 Rh4 S2
• SMILES: c12c3c4c5ccccc5c5O[Rh]6789(Oc(c35)c3ccccc23)([n]2ccc(/C=C/c3cc[n](cc3)[Rh]35%10%11%12(Oc%13c%14c(c%15ccccc%15c%15O[Rh]%16%17%18%19(Oc(c%14%15)c%14ccccc%13%14)([n]%13ccc(/C=C/c%14cc[n](cc%14)[Rh]%14%15%20%21(O1)(O4)[c]1([c]%21([c]%20([c]%15([c]%141C)C)C)C)C)cc%13)[c]1([c]%16([c]%17([c]%18([c]%191C)C)C)C)C)O3)[c]1([c]%12([c]%11([c]%10([c]51C)C)C)C)C)cc2)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=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: 16.643 ± 0.009 Å
• b: 16.438 ± 0.009 Å
• c: 22.817 ± 0.012 Å
• α: 90°
• β: 107.573 ± 0.007°
• γ: 90°
• Cell volume: 5951 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No