Information card for entry 1508026

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene)_mono-terephthalate anion_ hexafluorophosphate with "part-chair" conformation_4H2O
• Formula: C46 H47 F18 N10 O8 P3
• Calculated formula: C46 H39 F18 N10 O8 P3
• 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: 9.6484 ± 0.0019 Å
• b: 10.886 ± 0.002 Å
• c: 12.208 ± 0.002 Å
• α: 107.06 ± 0.03°
• β: 92.25 ± 0.03°
• γ: 93.86 ± 0.03°
• Cell volume: 1220.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No