Crystallography Open Database

Information card for entry 1567495

Preview

Coordinates	1567495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 B F5 N3 O
Calculated formula	C39 H39 B F5 N3 O
SMILES	[B]1(N(O)c2ccccc2)(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(=C1)C)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Generation of Boryl-nitroxide Radicals from a Boraalkene via the Nitroso Ene Reaction
Authors of publication	Chen, Chaohuang; Daniliuc, Constantin Gabriel; Klabunde, Sina; Hansen, Michael Ryan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Chemical Science
Year of publication	2022
a	16.5547 ± 0.0005 Å
b	10.2914 ± 0.0004 Å
c	20.8535 ± 0.0008 Å
α	90°
β	110.198 ± 0.001°
γ	90°
Cell volume	3334.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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

Version history

Revision	Date	Message	Files
277306 (current)	2022-08-19	cif/ Adding structures of 1567495 via cif-deposit CGI script.	1567495.cif