Information card for entry 1565399

Structure parameters

• Formula: C31 H54 Cl6 N4 O6
• Calculated formula: C31 H54 Cl6 N4 O6
• Title of publication: Bispidine as a β-strand nucleator: from a β-arch to self-assembled cages and vesicles
• Authors of publication: Singh, Hanuman; Chenna, Akshay; Gangwar, Upanshu; Borah, Julie; Goel, Gaurav; Haridas, V.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.5887 ± 0.0004 Å
• b: 12.1505 ± 0.0004 Å
• c: 14.5684 ± 0.0006 Å
• α: 90°
• β: 97.342 ± 0.003°
• γ: 90°
• Cell volume: 2034.54 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No