Crystallography Open Database

Information card for entry 7216742

Preview

Coordinates	7216742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 Cl F6 N4 O3
Calculated formula	C8 H5 Cl F6 N4 O3
Title of publication	Hydrogen bond donor‒acceptor‒donor organocatalysis for conjugate addition of benzylidene barbiturates via complementary DAD‒ADA hydrogen bonding
Authors of publication	Leung, Franco King-Chi; Cui, Jian-Fang; Hui, Tsz-Wai; Zhou, Zhong-Yuan; Wong, Man-Kin
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	51
Pages of publication	26748
a	5.0503 ± 0.0002 Å
b	18.9742 ± 0.0007 Å
c	13.6338 ± 0.0005 Å
α	90°
β	97.537 ± 0.002°
γ	90°
Cell volume	1295.18 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2172
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216742.cif
117996	2014-06-23	cif/ Adding structures of 7216742 via cif-deposit CGI script.	7216742.cif