Crystallography Open Database

Information card for entry 8104836

Preview

Coordinates	8104836.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,7-difluoro-1-methyl-3-(trifluoromethyl)quinoxalin-2(1H)-one, C10H5F5N2O? C~10~H~5~F~5~N~2~O~1~
Formula	C10 H5 F5 N2 O
Calculated formula	C10 H5 F5 N2 O
SMILES	c1c(c(cc2c1n(c(=O)c(C(F)(F)F)n2)C)F)F
Title of publication	Crystal structure of 6,7-difluoro-1-methyl-3-(trifluoromethyl)quinoxalin-2(1H)-one, C10H5F5N2O
Authors of publication	Mi, Xia; Hou, Xuehui; Cui, Beibei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	377 - 378
a	9.3018 ± 0.0002 Å
b	25.1396 ± 0.0007 Å
c	8.9439 ± 0.0002 Å
α	90°
β	102.005 ± 0.003°
γ	90°
Cell volume	2045.73 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0652
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
273919 (current)	2022-03-23	cif/ Adding structures of 8104836 via cif-deposit CGI script.	8104836.cif