Crystallography Open Database

Information card for entry 4037771

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Structure parameters

Formula	C41 H39 B F15 N2 O P
Calculated formula	C41 H39 B F15 N2 O P
SMILES	P(=[O][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1)(C(C)(C)C)C(C)(C)C
Title of publication	Axial Chirality around N–P Bonds Induced by Complexation between E(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> (E = B, Al) and an N-Phosphine-Oxide-Substituted Imidazolinylidene: A Key Intermediate in the Catalytic Phosphinoylation of CO<sub>2</sub>.
Authors of publication	Asada, Takahiro; Hoshimoto, Yoichi; Kawakita, Takahiro; Kinoshita, Takuya; Ogoshi, Sensuke
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.6793 ± 0.0002 Å
b	11.2817 ± 0.0002 Å
c	16.7507 ± 0.0004 Å
α	86.433 ± 0.002°
β	84.296 ± 0.002°
γ	88.897 ± 0.002°
Cell volume	2004.08 ± 0.07 Å³
Cell temperature	123.15 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.0298
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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