Crystallography Open Database

Information card for entry 2021746

2021745 << 2021746 >> 2021747

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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 Å³
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 F_obs	Yes

Version history

Revision	Date	Message	Files
217574 (current)	2019-08-17	cif/ hkl/ Adding structures of 2021746 via cif-deposit CGI script.	2021746.cif 2021746.hkl