Information card for entry 7228640

Structure parameters

• Formula: C46 H38 Cl2 O6
• Calculated formula: C46 H38 Cl2 O6
• Title of publication: Chiroptical properties of cryptophane-111
• Authors of publication: Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 10.6304 ± 0.0004 Å
• b: 10.6493 ± 0.0005 Å
• c: 16.3294 ± 0.0008 Å
• α: 90°
• β: 104.655 ± 0.005°
• γ: 90°
• Cell volume: 1788.45 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No