Information card for entry 4106108

Structure parameters

• Formula: C64 H58 Cl3 N3 O9 Ru3
• Calculated formula: C64 H58 Cl3 N3 O9 Ru3
• SMILES: [Ru]1234567(Oc8[n]([Ru]9%10%11%12%13%14(Oc%15[n]([Ru]%16%17%18%19%20%21(Oc%22[n]2ccc(c%22O%16)c2cc(ccc2)C=O)[c]2([cH]%17[c]%18([cH]%19[c]%20([cH]%212)C)C)C)ccc(c%15O9)c2cc(ccc2)C=O)[c]2([cH]%10[c]%11([cH]%12[c]%13([cH]%142)C)C)C)ccc(c8O1)c1cc(ccc1)C=O)[c]1([cH]7[c]6([cH]5[c]4([cH]31)C)C)C.ClC(Cl)Cl
• 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: 11.7185 ± 0.0006 Å
• b: 13.5985 ± 0.0008 Å
• c: 21.1648 ± 0.0008 Å
• α: 93.476 ± 0.004°
• β: 96.109 ± 0.004°
• γ: 114.941 ± 0.005°
• Cell volume: 3019.9 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No