Information card for entry 4030406

Structure parameters

• Formula: C45.5 H57 Cl3 I2 O2
• Calculated formula: C45.5 H54 Cl3 I2 O2
• 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: 19.5977 ± 0.0017 Å
• b: 22.0686 ± 0.0017 Å
• c: 12.5591 ± 0.001 Å
• α: 90°
• β: 126.494 ± 0.001°
• γ: 90°
• Cell volume: 4366.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No