Information card for entry 7105782

Structure parameters

• Formula: C79.75 H121.5 F6 N26 O21 S6
• Calculated formula: C79.75 H119 F6 N26 O21 S6
• Title of publication: Hybrid Cyclic Peptide-Thiourea Cages for Anion Recognition
• Authors of publication: Philip Young; Jack Clegg; Mohan Bhadbhade; Katrina Jolliffe
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 463
• a: 17.302 ± 0.004 Å
• b: 15.233 ± 0.003 Å
• c: 21.662 ± 0.004 Å
• α: 90°
• β: 113.54 ± 0.03°
• γ: 90°
• Cell volume: 5234 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.177
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2399
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.65256 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No