Information card for entry 7059050

Structure parameters

• Formula: C27 H55.31 Cl2 N14 O10.65
• Calculated formula: C27 H55.308 Cl2 N14 O10.654
• 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: 10.514 ± 0.0003 Å
• b: 13.132 ± 0.0005 Å
• c: 15.758 ± 0.0006 Å
• α: 94.242 ± 0.002°
• β: 103.849 ± 0.002°
• γ: 111.844 ± 0.002°
• Cell volume: 1928.43 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No