Information card for entry 2021746

Structure parameters

• Common name: (<i>E</i>)-4-({3,5-Di-<i>tert</i>-butyl-2-[(diphenylboranyl)oxy]\ benzylidene}amino)-<i>N</i>-phenylaniline
• Chemical name: {2-[(4-Anilinophenyl)iminomethyl-κ<i>N</i>]-4,6-di-<i>tert</i>-\ butylphenolato-κ<i>O</i>}diphenylboron
• Formula: C39 H41 B N2 O
• Calculated formula: C39 H41 B N2 O
• SMILES: O1c2c(C=[N](c3ccc(Nc4ccccc4)cc3)[B]1(c1ccccc1)c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C
• Title of publication: A highly efficient antioxidant based on boron and a Schiff base bridged phenolic diphenylamine: synthesis, crystal structure and thermal and antioxidant properties
• Authors of publication: Wang, Shengpei; Yu, Shasha; Feng, Jianxiang; Liu, Shenggao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 10.673 ± 0.0005 Å
• b: 10.0539 ± 0.0004 Å
• c: 15.0271 ± 0.0007 Å
• α: 90°
• β: 96.095 ± 0.001°
• γ: 90°
• Cell volume: 1603.37 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes