Information card for entry 4318842

Structure parameters

• Common name: nBu4Clx, 3
• Formula: C44 H56 O4
• Calculated formula: C44 H56 O4
• SMILES: c12Cc3cccc(c3OCCCC)Cc3cccc(Cc4cccc(Cc(c1OCCCC)ccc2)c4OCCCC)c3OCCCC
• 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: 19.3059 ± 0.0007 Å
• b: 19.3059 ± 0.0007 Å
• c: 20.201 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7529.3 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No