Information card for entry 4122654

Structure parameters

• Formula: C54 H82.18 N12 O22.17 S4
• Calculated formula: C54.0047 H82.176 N12 O22.1617 S3.99833
• 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: 16.068 ± 0.004 Å
• b: 18.326 ± 0.004 Å
• c: 35.252 ± 0.008 Å
• α: 80.336 ± 0.003°
• β: 85.481 ± 0.003°
• γ: 77.775 ± 0.003°
• Cell volume: 9991 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2799
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No