Information card for entry 4119648

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,2-dimethylenebenzene) _ 2 PF6_ 2 H2PO4_ 9.5 H2O
• Formula: C38 H48 F12 N10 O17.5 P4
• Calculated formula: C38 H38 F12 N10 O17.5 P4
• Title of publication: "Texas-Sized" Molecular Boxes: Building Blocks for the Construction of Anion-Induced Supramolecular Species via Self-Assembly
• Authors of publication: Han-Yuan Gong; Brett M. Rambo; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6330 - 6337
• a: 12.125 ± 0.002 Å
• b: 16.355 ± 0.003 Å
• c: 27.163 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5386.5 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No