Information card for entry 4102029

Structure parameters

• Formula: C132 H173 N48.9 O92.89 Pd6
• Calculated formula: C132 H173 N48.9 O92.884 Pd6
• Title of publication: Naphthalene Diels-Alder in a Self-Assembled Molecular Flask
• Authors of publication: Takashi Murase; Shinnosuke Horiuchi; Makoto Fujita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2866 - 2867
• a: 26.222 ± 0.003 Å
• b: 26.222 ± 0.003 Å
• c: 31.65 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21762 ± 5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No