Information card for entry 4119647

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) _ 4 PF6_ 4 CH3CN
• Formula: C50 H62 F24 N14 O4 P4
• Calculated formula: C50 H62 F24 N14 O4 P4
• SMILES: C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(Cn3c[n+](cc3)c3cccc(n3)n3c[n+](cc3)Cc3ccc1cc3)cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(C=O)(C)C.N(C=O)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(C=O)(C)C.N(C=O)(C)C
• 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: 10.014 ± 0.002 Å
• b: 13.054 ± 0.003 Å
• c: 13.797 ± 0.003 Å
• α: 67.11 ± 0.03°
• β: 77.01 ± 0.03°
• γ: 84.97 ± 0.03°
• Cell volume: 1619 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1193
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No