Crystallography Open Database

Information card for entry 8107433

Preview

Coordinates	8107433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F3 N6 O3
Calculated formula	C14 H11 F3 N6 O3
SMILES	N1(Cc2c(F)cc(F)c(F)c2)C(=O)NC(=O)N(C1=O)Cc1ncn(n1)C
Title of publication	The crystal structure of 1-((1-methyl-1H-1,2,4-triazol-3-yl) methyl)-3-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4,6-trione, C14H11F3N6O3
Authors of publication	Du, Yi-Jing; Sun, Hong-Shun; Wang, Jian-Qiang; Xu, Jia-Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	339 - 340
a	8.0862 ± 0.0001 Å
b	15.473 ± 0.0002 Å
c	23.5892 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2951.43 ± 0.06 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284822 (current)	2023-07-05	cif/ Adding structures of 8107433 via cif-deposit CGI script.	8107433.cif