Information card for entry 4111743

Structure parameters

• Formula: C100 H136 Cu2 F12 N8 O28 S4
• Calculated formula: C94 H124 Cu2 F12 N8 O28 S4
• SMILES: [Cu]12(OC(=O)[C@H]([NH2]2)Cc2ccccc2)[NH]([C@H]2CCCC[C@@H]2[NH]1Cc1c(OC)ccc(OC)c1)Cc1c(OC)ccc(OC)c1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[Cu]12(OC(=O)[C@H]([NH2]2)Cc2ccccc2)[NH]([C@H]2CCCC[C@@H]2[NH]1Cc1c(OC)ccc(OC)c1)Cc1c(OC)ccc(OC)c1.S(=O)(=O)([O-])C(F)(F)F.O(c1c(C[NH2+][C@H]2CCCC[C@@H]2[NH2+]Cc2cc(OC)ccc2OC)cc(OC)cc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Colorimetric Enantiodiscrimination of α-Amino Acids in Protic Media
• Authors of publication: J. Frantz Folmer-Andersen; Vincent M. Lynch; Eric V. Anslyn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7986 - 7987
• a: 14.2394 ± 0.0004 Å
• b: 31.381 ± 0.002 Å
• c: 14.2878 ± 0.0007 Å
• α: 90°
• β: 118.214 ± 0.002°
• γ: 90°
• Cell volume: 5625.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.23
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No