Information card for entry 1548198

Structure parameters

• Formula: C40 H18 Cl2 N8 O15 Ru
• Calculated formula: C40 H18 Cl2 N8 O15 Ru
• SMILES: [Ru]123([n]4cccc5C(=O)C(=O)c6ccc[n]1c6c45)([n]1c4c5[n]2cccc5C(=O)C(=O)c4ccc1)[n]1cccc2C(=O)C(=O)c4ccc[n]3c4c12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.N#CC.N#CC
• Title of publication: Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II) metalloligands for effective enantioseparation of atropisomeric molecules
• Authors of publication: Kai Wu; Kang Li; Ya-Jun Hou; Mei Pan; Lu-Yin Zhang; Ling Chen; Cheng-Yong Su
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 10487
• a: 13.7734 ± 0.0002 Å
• b: 14.0148 ± 0.0002 Å
• c: 20.71 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3997.68 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No