Information card for entry 7059053

Structure parameters

• Formula: C31 H68 As3 F12 N14 O27 S4
• Calculated formula: C31 H68 As3 F12 N14 O27 S4
• Title of publication: Water and Oxoanion Encapsulation Chemistry in a 1H-Pyrazole azacryptand
• Authors of publication: Pitarch-Jarque, Javier; Rissanen, Kari; Garcia-Granda, Santiago; Lopera, Alberto; Clares, Maria Paz; García-España, Enrique; Blasco, Salvador
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 47
• Pages of publication: 18915 - 18924
• a: 12.6927 ± 0.0004 Å
• b: 15.1722 ± 0.0005 Å
• c: 17.0426 ± 0.0005 Å
• α: 96.081 ± 0.003°
• β: 90.171 ± 0.003°
• γ: 109.012 ± 0.003°
• Cell volume: 3083.05 ± 0.18 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No