Information card for entry 7105783

Structure parameters

• Formula: C92 H162 N25 O31.5 S6
• Calculated formula: C92 H155 N25 O31.5 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: 13.864 ± 0.0012 Å
• b: 14.575 ± 0.001 Å
• c: 16.843 ± 0.0012 Å
• α: 69.705 ± 0.005°
• β: 77.952 ± 0.003°
• γ: 75.179 ± 0.003°
• Cell volume: 3058.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No