Information card for entry 7203928

Structure parameters

• Formula: C50 H42 O4
• Calculated formula: C50 H42 O4
• SMILES: c1c2c(cc3c1cccc3C#CC(O)(c1ccccc1)c1ccccc1)cccc2C#CC(O)(c1ccccc1)c1ccccc1.C(=O)(C)C.C(=O)(C)C
• Title of publication: Crystalline inclusion compounds of hosts composed of anthracene, ethylene and crowded alcoholic building blocks
• Authors of publication: Edwin Weber; Thomas Hens; Thomas Brehmer; Ingeborg Csöregh
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 235 - 241
• a: 11.5927 ± 0.0003 Å
• b: 12.8758 ± 0.0005 Å
• c: 14.0251 ± 0.0004 Å
• α: 90°
• β: 105.162 ± 0.002°
• γ: 90°
• Cell volume: 2020.59 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.1919
• Weighted residual factors for significantly intense reflections: 0.159
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No