Information card for entry 7116223

Structure parameters

• Chemical name: TVBox-PhMe
• Formula: C104 H100 F48 N12 P8
• Calculated formula: C104 H100 F48 N12 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: 13.978 ± 0.008 Å
• b: 16.44 ± 0.01 Å
• c: 27.093 ± 0.019 Å
• α: 90°
• β: 102 ± 0.03°
• γ: 90°
• Cell volume: 6090 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.266
• Residual factor for significantly intense reflections: 0.1931
• Weighted residual factors for significantly intense reflections: 0.4619
• Weighted residual factors for all reflections included in the refinement: 0.4898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.639
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No