Information card for entry 4034165

Structure parameters

• Formula: C56 H58 O13
• Calculated formula: C56 H58 O13
• Title of publication: Synthesis of Cryptophane-223-Type Derivatives with Dual Functionalization.
• Authors of publication: Baydoun, Orsola; De Rycke, Nicolas; Léonce, Estelle; Boutin, Céline; Berthault, Patrick; Jeanneau, Erwann; Brotin, Thierry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9127 - 9137
• a: 33.5971 ± 0.0016 Å
• b: 33.5971 ± 0.0016 Å
• c: 33.5971 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 37923 ± 3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections: 0.1891
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9952
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No