Crystallography Open Database

Information card for entry 1567494

Preview

Coordinates	1567494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 B F5 N3 O
Calculated formula	C39 H38 B F5 N3 O
SMILES	[B]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(=C1)C)([N](=O)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
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	23.5399 ± 0.0008 Å
b	23.5399 ± 0.0008 Å
c	24.957 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	13829.3 ± 0.9 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
277305 (current)	2022-08-19	cif/ Adding structures of 1567494 via cif-deposit CGI script.	1567494.cif