Information card for entry 7102738

Structure parameters

• Common name: Trimethoxy-(tris-(mu-(3-phenyl-kC)imine-kN)methyl-2-(3,5-di- tert-butyl)phenolate-kO)triboro'
• Chemical name: Trimethoxy-[tris-[mu-(3-phenyl-kC)imine-kN]methyl-2-(3,5-di-tert- butyl)phenolate-kO)triboro'
• Formula: C96 H111 B3 N3 O6
• Calculated formula: C95.98 H111 B3 N3 O6
• Title of publication: Boron-nitrogen macrocycles: a new generation of calix[3]arenes.
• Authors of publication: Barba, Victor; Höpfl, Herbert; Farfán, Norberto; Santillan, Rosa; Beltran, Hiram I; Zamudio-Rivera, Luis S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 2834 - 2835
• a: 25.8615 ± 0.0007 Å
• b: 25.8615 ± 0.0007 Å
• c: 25.8615 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17296.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No