Information card for entry 4024856

Structure parameters

• Formula: C60 H75 Br5 O5
• Calculated formula: C60 H75 Br5 O5
• Title of publication: Incorporation of Substituents at the Methylene Linkages of the Calix[5]arene Skeleton
• Authors of publication: Katerina Kogan; Silvio E. Biali
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7172 - 7175
• a: 10.1109 ± 0.0012 Å
• b: 14.683 ± 0.0018 Å
• c: 20.472 ± 0.003 Å
• α: 90°
• β: 99.815 ± 0.002°
• γ: 90°
• Cell volume: 2994.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No