Information card for entry 4129419

Structure parameters

• Formula: C221 H174 F12 N4 O25 Ru4 S4
• Calculated formula: C221 H169 F12 N4 O25 Ru4 S4
• SMILES: c12c3c(c4c5c1c1O[Ru]6789%10([n]%11ccc(C#Cc%12c%13c(c(C#Cc%14cc[n](cc%14)[Ru]%14%15%16%17%18%19(Oc%20c%21c%22c(c%23c%20cccc%23)O[Ru]%20%23%24%25%26([n]%27ccc(C#Cc%28c%29c(c(C#Cc%30cc[n](cc%30)[Ru]%30%31%32%33%34(O4)(Oc5c4c1cccc4)[c]1([cH]%32[cH]%34[c]%30(C)[cH]%33[cH]%311)C(C)C)c1ccccc%281)cccc%29)cc%27)(Oc%22c1c(c%21O%14)cccc1)[cH]1[c]%20([cH]%24[cH]%25[c]%26([cH]%231)C)C(C)C)[c]1([cH]%17[cH]%19[c]%15(C)[cH]%18[cH]%161)C(C)C)c1ccccc%121)cccc%13)cc%11)(O2)[cH]1[c]6([cH]8[cH]9[c]%10([cH]71)C)C(C)C)cccc3.c1cc2ccc3cccc4ccc(c1)c2c34.CO.c1cc2ccc3cccc4c3c2c(cc4)c1.C(F)(F)(F)S(=O)(=O)[O-].c1cc2ccc3cccc4ccc(c1)c2c34.CO.C(F)(F)(F)S(=O)(=O)[O-].CO.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.C(F)(F)(F)S(=O)(=O)[O-].CO.C(S(=O)(=O)[O-])(F)(F)F.CO
• Title of publication: Selective synthesis of ruthenium(II) Metalla[2]catenane via solvent and guest-dependent self-assembly.
• Authors of publication: Lee, HyeWoo; Elumalai, Palani; Singh, Nem; Kim, Hyunuk; Lee, Sang Uck; Chi, Ki-Whan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 14
• Pages of publication: 4674 - 4677
• a: 19.484 ± 0.004 Å
• b: 20.669 ± 0.004 Å
• c: 25.822 ± 0.005 Å
• α: 73.27 ± 0.03°
• β: 85.71 ± 0.03°
• γ: 72.57 ± 0.03°
• Cell volume: 9501 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1162
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2764
• Weighted residual factors for all reflections included in the refinement: 0.296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No