Information card for entry 4101405

Structure parameters

• Chemical name: S-N-1-(pentafluorophenyl)ethylammonium (+)-2,3-dibenzoyl-D-tartrate
• Formula: C26 H20 F5 N O8
• Calculated formula: C26 H20 F5 N O8
• SMILES: Fc1c([C@@H]([NH3+])C)c(F)c(F)c(F)c1F.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1
• Title of publication: Tuning peptoid secondary structure with pentafluoroaromatic functionality: a new design paradigm for the construction of discretely folded peptoid structures.
• Authors of publication: Gorske, Benjamin C; Blackwell, Helen E
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14378 - 14387
• a: 7.8885 ± 0.0014 Å
• b: 23.735 ± 0.004 Å
• c: 27.98 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5238.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1265
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No