Information card for entry 7045242

Structure parameters

• Formula: C135 H222 Cl2 F18 N6 O52 Rh6 S6
• Calculated formula: C118 H144 Cl2 F12 N6 O28 Rh6 S4
• SMILES: [Rh]123456([n]7cc8cc(c7)C7=[O][Rh]9%10%11%12([n]%13cc[n]([Rh]%14%15%16%17%18([O]=C(c%19cc(c[n]([Rh]%20%21%22%23%24(Oc%25c(Cl)c(O2)c(O1)c(c%25O%20)Cl)[c]1([c]%21([c]%22([c]%23([c]%241C)C)C)C)C)c%19)C1=[O][Rh]2%19%20%21(OC(=C1)C(C)(C)C)([n]1cc[n]([Rh]%22%23%24%25%26([O]=C8C=C(O%22)C(C)(C)C)[c]8([c]%23([c]%24([c]%25([c]%268C)C)C)C)C)cc1)[c]1([c]2([c]%19([c]%20([c]%211C)C)C)C)C)C=C(O%14)C(C)(C)C)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)cc%13)(OC(=C7)C(C)(C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.CO.CO.O.O
• Title of publication: Host-guest capability of a three-dimensional heterometallic macrocycle.
• Authors of publication: Fan, Qi-Jia; Lin, Yue-Jian; Hahn, F. Ekkehardt; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2240 - 2246
• a: 18.4386 ± 0.0014 Å
• b: 19.878 ± 0.0016 Å
• c: 26.209 ± 0.002 Å
• α: 76.796 ± 0.004°
• β: 70.094 ± 0.004°
• γ: 74.016 ± 0.004°
• Cell volume: 8586.1 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1964
• Residual factor for significantly intense reflections: 0.1796
• Weighted residual factors for significantly intense reflections: 0.4159
• Weighted residual factors for all reflections included in the refinement: 0.4294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No