Information card for entry 4121024

Structure parameters

• Formula: C149 H128 Ag2 Au6 B4 Cl8 F16 N12 O2 P6
• Calculated formula: C149 H114 Ag2 Au6 B4 Cl8 F16 N12 O2 P6
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[P]1([Au]2[Ag]345([n]6c1ccc(c6)/C=N/c1ccccc1)[n]1c(ccc(c1)/C=N/c1ccccc1)[P](c1ccccc1)([Au]3[C]132([Au]2[P](c6ccccc6)(c6ccccc6)c6[n]([Ag]782([Au]1[P](c1ccccc1)(c1ccccc1)c1[n]8cc(cc1)/C=N/c1ccccc1)[Au]3[P](c1ccccc1)(c1ccccc1)c1[n]7cc(cc1)/C=N/c1ccccc1)cc(cc6)/C=N/c1ccccc1)[Au]4[P](c1ccccc1)(c1ccccc1)c1[n]5cc(cc1)/C=N/c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.O
• Title of publication: Postclustering Dynamic Covalent Modification for Chirality Control and Chiral Sensing
• Authors of publication: Yang Yang; Xiao-Li Pei; Quan-Ming Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16184 - 16191
• a: 14.9418 ± 0.0003 Å
• b: 18.9928 ± 0.0004 Å
• c: 28.0858 ± 0.0005 Å
• α: 90°
• β: 92.507 ± 0.002°
• γ: 90°
• Cell volume: 7962.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No