Information card for entry 7102737

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: C69 H90 B3 N3 O8
• Calculated formula: C69 H90 B3 N3 O8
• SMILES: O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)C=[N]2c3cccc(c3)[B]3(Oc4c(C=[N]3c3cc(ccc3)[B]3(Oc5c(cc(C(C)(C)C)cc5C(C)(C)C)C=[N]3c3cc([B]12OC)ccc3)OC)cc(cc4C(C)(C)C)C(C)(C)C)OC.COC(=O)C
• 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: 11.7903 ± 0.0018 Å
• b: 13.84 ± 0.002 Å
• c: 23.415 ± 0.004 Å
• α: 79.863 ± 0.003°
• β: 79.457 ± 0.003°
• γ: 65.716 ± 0.003°
• Cell volume: 3402.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2059
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.2706
• Weighted residual factors for all reflections included in the refinement: 0.3146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No