Information card for entry 4103456

Structure parameters

• Formula: C47 H39.5 Cl6 O6.75
• Calculated formula: C47 H38 Cl6 O6.75
• Title of publication: A Water-Soluble Xe@cryptophane-111 Complex Exhibits Very High Thermodynamic Stability and a Peculiar 129Xe NMR Chemical Shift
• Authors of publication: Robert M. Fairchild; Akil I. Joseph; K. Travis Holman; Heather A. Fogarty; Thierry Brotin; Jean-Pierre Dutasta; Céline Boutin; Gaspard Huber; Patrick Berthault
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15505 - 15507
• a: 51.168 ± 0.005 Å
• b: 10.0144 ± 0.001 Å
• c: 25.099 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12861 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No