Information card for entry 4318843

Structure parameters

• Common name: Br4-nBu4Clx, 4
• Formula: C44 H52 Br4 O4
• Calculated formula: C44 H52 Br4 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: 12.2828 ± 0.0012 Å
• b: 19.0305 ± 0.0018 Å
• c: 19.1949 ± 0.0018 Å
• α: 102.216 ± 0.002°
• β: 91.643 ± 0.002°
• γ: 93.967 ± 0.002°
• Cell volume: 4370.3 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No