Information card for entry 4021749

Structure parameters

• Formula: C52 H48 O10
• Calculated formula: C52 H48 O10
• Title of publication: Synthesis of 1,4-Cyclohexadiene-Based Acetylenic Macrocycles with Cadiot-Chodkiewicz Coupling. Structure of a Tub-Shaped Tetrameric Container
• Authors of publication: Arkasish Bandyopadhyay; Babu Varghese; Sethuraman Sankararaman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4544 - 4548
• a: 14.832 ± 0.006 Å
• b: 25.376 ± 0.008 Å
• c: 12.737 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4794 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No