Information card for entry 7114635

Structure parameters

• Formula: C182 H193.5 F18 N18 O35 Ru6 S6
• Calculated formula: C182 H154.5 F18 N18 O35 Ru6 S6
• SMILES: [Ru]1234567(Oc8c9ccccc9c9O[Ru]%10%11%12%13%14(Oc%15c%16c(c(O1)c8c9%15)cccc%16)([n]1ccc(c8nn(c9cc%15n%16nc(cc%16)c%16cc[n]([Ru]%17%18%19%20%21%22(Oc%23c%24c%25c(O[Ru]%26%27%28%29%30(Oc%25c%25ccccc%23%25)([n]%23ccc(c%25nn(cc%25)c%25cc(n%31nc(c%32cc[n]([Ru]%33%34%35%36%37%38(Oc%39c%40c(cccc%40)c%40O[Ru]%41%42%43%44%45(Oc%46c%40c%39c(O%33)c%33c%46cccc%33)([n]%33ccc(cc%33)c%33nn(cc%33)c(c%15)c9)[cH]9[cH]%43[c]%44([cH]%41[cH]%42[c]%459C(C)C)C)[c]9([cH]%36[cH]%38[c]%34([cH]%35[cH]%379)C(C)C)C)cc%32)cc%31)cc(n9nc(c%15cc[n]2cc%15)cc9)c%25)cc%23)[cH]2[cH]%27[c]%26([cH]%30[cH]%29[c]%282C(C)C)C)c2c(cccc2)c%24O%17)[cH]2[cH]%18[c]%21([cH]%19[cH]%20[c]%222C(C)C)C)cc%16)cc8)cc1)[cH]1[cH]%13[c]%12([cH]%11[cH]%10[c]%141C(C)C)C)[cH]1[cH]3[c]6(C(C)C)[cH]7[cH]4[c]51C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC.O.O.O.O.O
• Title of publication: Molecular self-assembly of arene-Ru based interlocked catenane metalla-cages
• Authors of publication: Mishra, Anurag; Dubey, Abhishek; Min, Jin Wook; Kim, Hyunuk; Stang, Peter J.; Chi, Ki-Whan
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 56
• Pages of publication: 7542 - 7544
• a: 44.175 ± 0.009 Å
• b: 31.227 ± 0.006 Å
• c: 32.536 ± 0.007 Å
• α: 90°
• β: 115.67 ± 0.03°
• γ: 90°
• Cell volume: 40452 ± 18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.80003 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No