Information card for entry 4318838

Structure parameters

• Common name: (HOCH2)2-nBu4Clx, 7
• Formula: C154 H133 O21
• Calculated formula: C142.73 H190.04 O19.32
• 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: 16.61 ± 0.002 Å
• b: 20 ± 0.002 Å
• c: 20.664 ± 0.003 Å
• α: 68.048 ± 0.002°
• β: 86.329 ± 0.002°
• γ: 87.564 ± 0.002°
• Cell volume: 6352.5 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.1106
• Weighted residual factors for significantly intense reflections: 0.3141
• Weighted residual factors for all reflections included in the refinement: 0.3504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No