Information card for entry 4028355

Structure parameters

• Formula: C61 H68 Cl2 O18
• Calculated formula: C61 H68 Cl2 O18
• SMILES: ClCCl.O(c1c2Cc3c4Cc5cc(OC)c6OCCOc7c(OC)cc8Cc9c(cc(OC)c(c9OC)OCCOc(c4OC)c(c3)OC)Cc3c(Cc8c7OC)cc(OC)c(c3OC)OCCOc1c(OC)cc2Cc5c6OC)C
• 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: 12.429 ± 0.001 Å
• b: 12.697 ± 0.001 Å
• c: 20.361 ± 0.001 Å
• α: 84.869 ± 0.006°
• β: 82.376 ± 0.006°
• γ: 61.765 ± 0.008°
• Cell volume: 2804.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections: 0.2174
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0827
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No