Crystallography Open Database

Information card for entry 4037833

Preview

Coordinates	4037833.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3,5-tri(4-fluorophenyl)biuret
Formula	C20 H14 F3 N3 O2
Calculated formula	C20 H14 F3 N3 O2
SMILES	Fc1ccc(N(C(=O)Nc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)cc1
Title of publication	Identification of the Side Products That Diminish the Yields of the Monoamidated Product in Metal-Catalyzed C‒H Amidation of 2-Phenylpyridine with Arylisocyanates
Authors of publication	McKay, Alasdair I.; Altalhi, Weam A. O.; McInnes, Lachlan E.; Czyz, Milena L.; Canty, Allan J.; Donnelly, Paul S.; O’Hair, Richard A. J.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2020
a	7.7093 ± 0.0005 Å
b	9.5441 ± 0.0005 Å
c	12.4195 ± 0.0004 Å
α	94.235 ± 0.003°
β	93.075 ± 0.004°
γ	113.306 ± 0.005°
Cell volume	833.52 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247160 (current)	2020-01-24	cif/ Adding structures of 4037832, 4037833 via cif-deposit CGI script.	4037833.cif