Information card for entry 4107004

Structure parameters

• Formula: C81 H81 I6 N13 O2 Zn3
• Calculated formula: C81 H81 I6 N13 O2 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: 27.11 ± 0.005 Å
• b: 13.785 ± 0.003 Å
• c: 45.814 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17121 ± 6 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: 0.1244
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.3464
• Weighted residual factors for all reflections included in the refinement: 0.3681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.516
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No