Information card for entry 4103229

Structure parameters

• Formula: C240 H208 Cl20 N12 O36 Ru6
• Calculated formula: C240 H208 Cl20 N12 O36 Ru6
• SMILES: c1cc2cc[n]1[Ru]134567(OC(=O)c8c(OC)cc9c(c8)cc(c(OC)c9)C(=O)O[Ru]89%10%11%12([n]%13ccc(cc%13)c%13nc%14nc(n%13)c%13cc[n](cc%13)[Ru]%13%15%16%17%18%19(OC(=O)c%20c(cc%21cc(OC)c(C(=O)O[Ru]%22%23%24%25%26([n]%27ccc(c%28nc2nc(n%28)c2cc[n](cc2)[Ru]2%28%29%30%31%32([c]%33([cH]2[cH]%28[c]%29(C(C)C)[cH]%30[cH]%31%33)C)OC(=O)c2c(cc%28cc(OC)c(C(=O)O[Ru]%29%30%31%33%34([n]%35ccc%14cc%35)([c]%14([cH]%29[cH]%30[c]%31([cH]%33[cH]%34%14)C(C)C)C)OC(=O)c%14c(cc%29cc(c(C(=O)O%32)cc%29c%14)OC)OC)cc%28c2)OC)cc%27)([c]2([cH]%22[cH]%23[c]%24([cH]%25[cH]%262)C(C)C)C)OC(=O)c2c(cc%14cc(c(C(=O)O%19)cc%14c2)OC)OC)cc%21c%20)OC)[c]2([cH]%13[cH]%15[c]%16(C(C)C)[cH]%17[cH]%182)C)(OC(=O)c2c(OC)cc%13c(c2)cc(c(OC)c%13)C(=O)O7)[c]2([cH]%12[cH]%11[c]%10([cH]9[cH]82)C(C)C)C)[c]2([cH]6[cH]5[c]4([cH]3[cH]12)C(C)C)C.c1(ccccc1Cl)Cl.c1(ccccc1Cl)Cl.Clc1ccccc1Cl.Clc1ccccc1Cl.Clc1ccccc1Cl.c1(ccccc1Cl)Cl.c1(ccccc1Cl)Cl.Clc1ccccc1Cl.Clc1ccccc1Cl.Clc1ccccc1Cl
• Title of publication: A Coordination Cage with an Adaptable Cavity Size
• Authors of publication: Sebastian Mirtschin; Adam Slabon-Turski; Rosario Scopelliti; Aldrik H. Velders; Kay Severin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14004 - 14005
• a: 42.321 ± 0.004 Å
• b: 27.694 ± 0.003 Å
• c: 22.302 ± 0.003 Å
• α: 90°
• β: 93.769 ± 0.011°
• γ: 90°
• Cell volume: 26082 ± 5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2705
• Residual factor for significantly intense reflections: 0.1589
• Weighted residual factors for significantly intense reflections: 0.3981
• Weighted residual factors for all reflections included in the refinement: 0.4461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No