Information card for entry 7116138

Structure parameters

• Common name: trisbromo-cryptophane-111
• Formula: C45 H32.94 Br3.06 O6
• Calculated formula: C45 H32.94 Br3.06 O6
• Title of publication: Rim-functionalized cryptophane-111 derivatives via heterocapping, and their xenon complexes
• Authors of publication: Akil I. Joseph; Gracia El-Ayle; Celine Boutin; Estelle Leonce; Patrick Berthault; K. Travis Holman
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15905
• a: 10.6375 ± 0.001 Å
• b: 30.647 ± 0.003 Å
• c: 11.2147 ± 0.001 Å
• α: 90°
• β: 95.916 ± 0.001°
• γ: 90°
• Cell volume: 3636.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No