Information card for entry 4119656

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](2,6-dimethylenepyridinyl) _ 2 2,6naphthalene dicarboxylate_ 13.5 H2O
• Formula: C60 H71 N12 O21.5
• Calculated formula: C60 H44 N12 O21.5
• 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: 10.691 ± 0.002 Å
• b: 14.041 ± 0.003 Å
• c: 21.172 ± 0.004 Å
• α: 85.12 ± 0.03°
• β: 86.4 ± 0.03°
• γ: 84.79 ± 0.03°
• Cell volume: 3148.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No