Information card for entry 1504917

Structure parameters

• Formula: C67 H78 O7
• Calculated formula: C67 H74 O7
• Title of publication: Supramolecular control of a fast and reversible Diels-Alder reaction.
• Authors of publication: Masci, Bernardo; Pasquale, Sara; Thuéry, Pierre
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4835 - 4838
• a: 12.9291 ± 0.0011 Å
• b: 18.0055 ± 0.0016 Å
• c: 12.6684 ± 0.0006 Å
• α: 90°
• β: 100.03 ± 0.005°
• γ: 90°
• Cell volume: 2904.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No