Information card for entry 4121247

Structure parameters

• Formula: C68 H53 Cl6 F6 N5 O10 S2 Zn
• Calculated formula: C68 H53 Cl6 F6 N5 O10 S2 Zn
• SMILES: [Zn]1234([O](c5c(c(OC)ccc5)c5[n]1c1c6[n]2c(c2c(OC)cccc2OC)ccc6ccc1cc5)C)[n]1c(cccc1C=[N]3c1ccc2c(c1)cc1c(cccc1)c2)C=[N]4c1cc2c(cc3c(c2)cccc3)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl.ClCCl.ClCCl
• Title of publication: From 3-Fold Completive Self-Sorting of a Nine-Component Library to a Seven-Component Scalene Quadrilateral
• Authors of publication: Manik Lal Saha; Michael Schmittel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17743 - 17746
• a: 15.252 ± 0.006 Å
• b: 15.684 ± 0.011 Å
• c: 16.26 ± 0.007 Å
• α: 66.37 ± 0.06°
• β: 72.31 ± 0.05°
• γ: 84.94 ± 0.07°
• Cell volume: 3392 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1778
• Residual factor for significantly intense reflections: 0.1278
• Weighted residual factors for significantly intense reflections: 0.3878
• Weighted residual factors for all reflections included in the refinement: 0.4032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No