Information card for entry 4034274

Structure parameters

• Formula: C302 H476 F96 N128 O103 P16
• Calculated formula: C302 H476 F96 N128 O103 P16
• Title of publication: Tiara[ n]uril: A Glycoluril-Based Macrocyclic Host with Cationic Walls.
• Authors of publication: Chandrakumar, Pradeep Kumar; Dhiman, Rajni; Woodward, Clifford E.; Iranmanesh, Hasti; Beves, Jonathon E.; Day, Anthony I.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 3826 - 3831
• a: 19.6438 ± 0.0014 Å
• b: 20.3232 ± 0.0015 Å
• c: 26.513 ± 0.002 Å
• α: 90°
• β: 103.435 ± 0.002°
• γ: 90°
• Cell volume: 10295 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No