Information card for entry 1554047

Structure parameters

• Formula: C48 H42 O6
• Calculated formula: C48 H42 O6
• Title of publication: Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.
• Authors of publication: Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 49
• Pages of publication: 12650 - 12659
• a: 11.5313 ± 0.0007 Å
• b: 11.5313 ± 0.0007 Å
• c: 27.9387 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3217.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No