Information card for entry 4122653

Structure parameters

• Formula: C50 H74 N12 O20 S4
• Calculated formula: C50 H74 N12 O20 S4
• Title of publication: Guest Exchange through Single Crystal-Single Crystal Transformations in a Flexible Hydrogen-Bonded Framework.
• Authors of publication: Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14200
• a: 6.001 ± 0.003 Å
• b: 35.559 ± 0.015 Å
• c: 15.223 ± 0.006 Å
• α: 90°
• β: 101.047 ± 0.004°
• γ: 90°
• Cell volume: 3188 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.217
• Residual factor for significantly intense reflections: 0.1344
• Weighted residual factors for significantly intense reflections: 0.3043
• Weighted residual factors for all reflections included in the refinement: 0.3409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No