Information card for entry 4119655

Structure parameters

• Common name: cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,2-dimethylenebenzene) _ 2 2,6naphthalene dicarboxylate_ 17 H2O
• Formula: C62 H80 N10 O25
• Calculated formula: C62 H46 N10 O25
• 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: 14.084 ± 0.003 Å
• b: 14.242 ± 0.003 Å
• c: 19.099 ± 0.004 Å
• α: 93.1327 ± 0.007°
• β: 96.556 ± 0.014°
• γ: 117.818 ± 0.016°
• Cell volume: 3340.6 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.2211
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No