Information card for entry 4030405

Structure parameters

• Formula: C50 H64 O6
• Calculated formula: C50.08 H52 O6.04
• Title of publication: 1,3-Diiodocalix[4]arene: Synthesis by Ullmann-Type Iodination of 1,3-Bistriflate Ester of Calix[4]arene, Conformational Analysis, and Transformation into 1,3-Dicarboxy-, Diformyl-, and Dialkylcalix[4]arenes.
• Authors of publication: Tanaka, Shinya; Umetsu, Takafumi; Nebuya, Satoru; Morohashi, Naoya; Hattori, Tetsutaro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1070
• a: 12.793 ± 0.0015 Å
• b: 12.793 ± 0.0015 Å
• c: 13.13 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2148.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2362
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No