Information card for entry 4028353

Structure parameters

• Formula: C36 H42 O9
• Calculated formula: C36 H42 O9
• Title of publication: Synthesis of Highly Substituted Cryptophane Derivatives
• Authors of publication: Thierry Brotin; Dominique Cavagnat; Erwann Jeanneau; Thierry Buffeteau
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6143 - 6153
• a: 11.3285 ± 0.0005 Å
• b: 12.499 ± 0.0005 Å
• c: 25.8161 ± 0.0008 Å
• α: 78.786 ± 0.003°
• β: 82.948 ± 0.003°
• γ: 63.226 ± 0.004°
• Cell volume: 3198.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9222
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No