Information card for entry 7228641

Structure parameters

• Formula: C50 H41 N O6
• Calculated formula: C50 H41 N O6
• SMILES: c1c2cc3Cc4c5cc(OCOc6cc7c(cc6)Cc6c(ccc(OCOc8ccc(c(Cc3c1)c8)C5)c6)Cc1cc(OCO2)ccc1C7)cc4.c1cccnc1
• 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: 10.5518 ± 0.0005 Å
• b: 10.7827 ± 0.0005 Å
• c: 32.7161 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3722.3 ± 0.3 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No