Information card for entry 7118763

Structure parameters

• Formula: C75 H81 Cl9 N6 O8 S2
• Calculated formula: C75 H81 Cl9 N6 O8 S2
• Title of publication: endo-Functionalized molecular tubes: selective encapsulation of neutral molecules in non-polar media.
• Authors of publication: Huang, Guobao; Valkonen, Arto; Rissanen, Kari; Jiang, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 58
• Pages of publication: 9078 - 9081
• a: 12.1788 ± 0.0004 Å
• b: 13.6793 ± 0.0005 Å
• c: 24.891 ± 0.0006 Å
• α: 89.173 ± 0.002°
• β: 85.674 ± 0.002°
• γ: 65.484 ± 0.003°
• Cell volume: 3761.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No