Crystallography Open Database

Information card for entry 1554792

Preview

Coordinates	1554792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 F6 Se
Calculated formula	C24 H12 F6 Se
SMILES	[se]1c2c(c3ccccc3c3cccc(c23)C(F)(F)F)cc1c1ccccc1C(F)(F)F
Title of publication	Palladium-catalyzed successive C‒H bond arylations and annulations toward the π-extension of selenophene-containing aromatic skeletons
Authors of publication	Shi, Xinzhe; Mao, Shuxin; Roisnel, Thierry; Doucet, Henri; Soulé, Jean-François
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2398
a	12.234 ± 0.0011 Å
b	10.9831 ± 0.0011 Å
c	14.6454 ± 0.0014 Å
α	90°
β	111.492 ± 0.003°
γ	90°
Cell volume	1831 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0331
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
238120 (current)	2019-11-24	cif/ Adding structures of 1554792 via cif-deposit CGI script.	1554792.cif