Information card for entry 1548199

Structure parameters

• Formula: C41.5 H31 F12 N7 P2 Ru
• Calculated formula: C41.5 H31 F12 N7 P2 Ru
• SMILES: [Ru]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1c4c5[n]2cccc5ccc4ccc1)[n]1cccc2c1c1[n]3cccc1cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.c1(ccccc1)C
• 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: 25.5802 ± 0.0001 Å
• b: 25.5802 ± 0.0001 Å
• c: 12.5709 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8225.73 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No