Information card for entry 1508025

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) hexafluorophosphate with "boat" conformation_CH3CN
• Formula: C40 H37 F24 N11 P4
• Calculated formula: C40 H37 F24 N11 P4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].n1c2[n+]3cn(Cc4ccc(C[n+]5cn(c6nc([n+]7cn(Cc8ccc(C[n+]9cn(c1ccc2)cc9)cc8)cc7)ccc6)cc5)cc4)cc3.N#CC
• Title of publication: A 'Texas-sized' molecular box that forms an anion-induced supramolecular necklace.
• Authors of publication: Gong, Han-Yuan; Rambo, Brett M.; Karnas, Elizabeth; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 406 - 409
• a: 12.2809 ± 0.0007 Å
• b: 14.7942 ± 0.0009 Å
• c: 15.6032 ± 0.001 Å
• α: 64.702 ± 0.002°
• β: 86.784 ± 0.002°
• γ: 77.402 ± 0.002°
• Cell volume: 2499.1 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No