Information card for entry 1545166

Structure parameters

• Formula: C41 H57 F7 N3 O12 P
• Calculated formula: C41 H57 F7 N3 O12 P
• SMILES: Fc1ccc(C(=O)NCCOCC[NH2+]CC(=O)N[C@H](C(=O)OC)Cc2ccccc2)cc1.O1CCOCCOCCOCCOCCOc2c(OCC1)cccc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and stabilities of peptide-based [1]rotaxanes: molecular grafting onto lasso peptide scaffolds
• Authors of publication: Saito, Fumito; Bode, Jeffrey W.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2878
• a: 9.9986 ± 0.0015 Å
• b: 18.897 ± 0.003 Å
• c: 12.05 ± 0.0019 Å
• α: 90°
• β: 91.502 ± 0.006°
• γ: 90°
• Cell volume: 2276 ± 0.6 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No