Information card for entry 4107002

Structure parameters

• Formula: C82 H60 I6 N16 O8 Zn3
• Calculated formula: C82 H60 I6 N16 O8 Zn3
• Title of publication: Diels-Alder via Molecular Recognition in a Crystalline Molecular Flask
• Authors of publication: Koki Ikemoto; Yasuhide Inokuma; Makoto Fujita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16806 - 16808
• a: 27.165 ± 0.004 Å
• b: 13.745 ± 0.002 Å
• c: 46.162 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17236 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No