Information card for entry 4106113

Structure parameters

• Formula: C123 H135 N15 O12 Ru6
• Calculated formula: C123 H135 N15 O12 Ru6
• SMILES: [Ru]1234567([c]8([cH]4[cH]1[c]2([cH]5[cH]38)C(C)C)C)Oc1c2cc[n](c1O6)[Ru]134568([c]9([cH]5[cH]6[c]3([cH]4[cH]19)C(C)C)C)Oc1c3cc[n]([Ru]4569%10%11([c]%12([cH]5[cH]6[c]4([cH]9[cH]%10%12)C(C)C)C)Oc4c(cc[n]7c4O%11)C=NCc4cc(cc(c4)CN)CN=Cc4cc[n]5[Ru]679%10%11%12([c]%13(C)[cH]7[cH]%10[c]6([cH]%11[cH]9%13)C(C)C)Oc6c(cc[n]([Ru]79%10%11%13%14([c]%15(C)[cH]7[cH]%10[c]9([cH]%13[cH]%11%15)C(C)C)Oc7c(cc[n](c7O%14)[Ru]79%10%11%13%14([c]%15(C)[cH]7[cH]%10[c]9([cH]%13[cH]%14%15)C(C)C)Oc4c5O%11)C=NCc5cc(cc(c5)CN=C3)CN)c6O%12)C=NCc3cc(cc(c3)CN=C2)CN)c1O8
• 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: 18.703 ± 0.004 Å
• b: 18.732 ± 0.004 Å
• c: 23.369 ± 0.005 Å
• α: 89.61 ± 0.03°
• β: 72.09 ± 0.03°
• γ: 77.26 ± 0.03°
• Cell volume: 7582 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.1307
• Weighted residual factors for significantly intense reflections: 0.339
• Weighted residual factors for all reflections included in the refinement: 0.3627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No