Information card for entry 7123792

Structure parameters

• Chemical name: inverted-(all-R,S)-cycHC[6]
• Formula: C54 H72 Cl18 D6 N12 O6
• Calculated formula: C54 H72 Cl18 D6 N12 O6
• Title of publication: Formation and Trapping of the Thermodynamically Unfavoured inverted-hemicucurbit[6]uril
• Authors of publication: Prigorchenko, Elena; Kaabel, Sandra; Narva, Triin; Baškir, Anastassia; Fomitšenko, Maria; Adamson, Jasper; Järving, Ivar; Rissanen, Kari; Tamm, Toomas; Aav, Riina
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.5904 ± 0.0004 Å
• b: 12.8566 ± 0.0004 Å
• c: 13.5535 ± 0.0005 Å
• α: 62.87 ± 0.003°
• β: 73.384 ± 0.003°
• γ: 75.94 ± 0.003°
• Cell volume: 1854.62 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2248
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No