Information card for entry 4318844

Structure parameters

• Common name: 5,17-Br2-nBu4Clx, 5
• Formula: C44 H54 Br2 O4
• Calculated formula: C44 H54 Br2 O4
• Title of publication: Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium
• Authors of publication: Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5986 - 6000
• a: 31.528 ± 0.006 Å
• b: 18.821 ± 0.004 Å
• c: 16.165 ± 0.003 Å
• α: 90°
• β: 120.205 ± 0.003°
• γ: 90°
• Cell volume: 8290 ± 3 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 4
• 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: 0.129
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No