Information card for entry 4106109

Structure parameters

• Formula: C270 H250 Cl30 N24 O24 Ru12
• Calculated formula: C260 H240 N24 O24 Ru12
• SMILES: C12(C)c3ccc(N=Cc4cc[n]5c6c4O[Ru]4789%10([cH]%11[c]4([cH]7[c]8([cH]9[c]%10%11C)C)C)([n]4ccc7c8c4O[Ru]49%10%11%12([cH]%13[c]4([cH]9[c]%10([cH]%11[c]%12%13C)C)C)([n]4ccc(c9c4O[Ru]4%10%11%12%135([cH]5[c]%12([cH]%11[c]%10([cH]4[c]%135C)C)C)O9)C=Nc4ccc(C5(C)c9ccc(cc9)N=Cc9cc[n]%10c%11c9O[Ru]9%12%13%14%15([cH]%16[c]9([cH]%12[c]%13([cH]%14[c]%15%16C)C)C)([n]9ccc(c%12c9O[Ru]9%13%14%15%16([cH]%17[c]9([cH]%13[c]%14([cH]%15[c]%16%17C)C)C)([n]9ccc(c%13c9O[Ru]9%14%15%16%17%10([cH]%10[c]%17([cH]%16[c]%15([cH]%14[c]9%10C)C)C)O%13)C=Nc9ccc2cc9)O%12)C=Nc2ccc(C9(C)c%10ccc(cc%10)N=Cc%10cc[n]%12c%13c%10O[Ru]%10%14%15%16%17([cH]%18[c]%10([cH]%14[c]%15([cH]%16[c]%17%18C)C)C)([n]%10ccc(c%14c%10O[Ru]%10%15%16%17%18([cH]%19[c]%10([cH]%15[c]%16([cH]%17[c]%18%19C)C)C)([n]%10ccc(c%15c%10O[Ru]%10%16%17%18%19%12([cH]%12[c]%19([cH]%18[c]%17([cH]%16[c]%10%12C)C)C)O%15)C=Nc%10ccc(C(C)(c%12ccc(cc%12)N=Cc%12cc[n]%15c%16c%12O[Ru]%12%17%18%19%20([cH]%21[c]%12([cH]%17[c]%18([cH]%19[c]%20%21C)C)C)([n]%12ccc(c%17c%12O[Ru]%12%18%19%20%21([cH]%22[c]%12([cH]%18[c]%19([cH]%20[c]%21%22C)C)C)([n]%12ccc(c%18c%12O[Ru]%12%19%20%21%22%15([cH]%15[c]%12([cH]%19[c]%20([cH]%21[c]%22%15C)C)C)O%18)C=Nc%12ccc9cc%12)O%17)C=Nc9ccc1cc9)O%16)c1ccc(cc1)N=C7)cc%10)O%14)C=Nc1ccc5cc1)O%13)cc2)O%11)cc4)O8)O6)cc3
• Title of publication: Connection of Metallamacrocycles via Dynamic Covalent Chemistry: A Versatile Method for the Synthesis of Molecular Cages
• Authors of publication: Anton Granzhan; Clément Schouwey; Thomas Riis-Johannessen; Rosario Scopelliti; Kay Severin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7106 - 7115
• a: 43.312 ± 0.005 Å
• b: 20.595 ± 0.002 Å
• c: 40.698 ± 0.004 Å
• α: 90°
• β: 111.009 ± 0.012°
• γ: 90°
• Cell volume: 33890 ± 7 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: 0.1857
• Residual factor for significantly intense reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.2857
• Weighted residual factors for all reflections included in the refinement: 0.3008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.479
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No