Information card for entry 4119994

Structure parameters

• Formula: C73 H112 N12 O7
• Calculated formula: C66 H84 N12
• Title of publication: In silico Design of Supramolecules from Their Precursors: Odd-Even Effects in Cage-Forming Reactions
• Authors of publication: Kim E. Jelfs; Edward G. B. Eden; Jamie L. Culshaw; Stephen Shakespeare; Edward O. Pyzer-Knapp; Hugh P. G. Thompson; John Bacsa; Graeme M. Day; Dave J. Adams; Andrew I. Cooper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9307 - 9310
• a: 35.251 ± 0.003 Å
• b: 8.861 ± 0.001 Å
• c: 26.926 ± 0.002 Å
• α: 90°
• β: 116.661 ± 0.004°
• γ: 90°
• Cell volume: 7516.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No