Information card for entry 7116224

Structure parameters

• Chemical name: TVBox-PhCl
• Formula: C108 H100 Cl4 F48 N16 P8
• Calculated formula: C108 H100 Cl4 F48 N16 P8
• Title of publication: Formation of ring-in-ring complexes between crown ethers and rigid TVBox(8+).
• Authors of publication: Sun, Junling; Frasconi, Marco; Liu, Zhichang; Barnes, Jonathan C.; Wang, Yuping; Chen, Dongyang; Stern, Charlotte L.; Fraser Stoddart, J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1432 - 1435
• a: 13.8603 ± 0.0004 Å
• b: 16.2006 ± 0.0005 Å
• c: 27.9776 ± 0.0008 Å
• α: 90°
• β: 102.962 ± 0.0016°
• γ: 90°
• Cell volume: 6122.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No