Information card for entry 4119649

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,2-dimethylenebenzene) _ 4 PF6_ 2 CH3CN
• Formula: C42 H40 F24 N12 P4
• Calculated formula: C42 H40 F24 N12 P4
• SMILES: C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccccc2Cn2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccccc12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• 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: 9.0278 ± 0.0018 Å
• b: 26.585 ± 0.005 Å
• c: 11.142 ± 0.002 Å
• α: 90°
• β: 99.36 ± 0.03°
• γ: 90°
• Cell volume: 2638.5 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.1602
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No