Crystallography Open Database

Information card for entry 4033587

Preview

Coordinates	4033587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H5 F6 N3 O
Calculated formula	C9 H5 F6 N3 O
SMILES	O=N1c2c(NC(N=1)(C(F)(F)F)C(F)(F)F)cccc2
Title of publication	3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects of the C(3) Substituent.
Authors of publication	Bodzioch, Agnieszka; Pomikło, Dominika; Celeda, Małgorzata; Pietrzak, Anna; Kaszyński, Piotr
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	10
Pages of publication	6377 - 6394
a	10.9239 ± 0.0002 Å
b	22.6975 ± 0.0004 Å
c	8.8845 ± 0.0002 Å
α	90°
β	106.788 ± 0.002°
γ	90°
Cell volume	2108.98 ± 0.07 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0443
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
223219 (current)	2019-11-04	cif/ Updating files of 4033587, 4033588 Original log message: Adding full bibliography for 4033587--4033588.cif.	4033587.cif
215107	2019-05-13	cif/ Adding structures of 4033587 via cif-deposit CGI script.	4033587.cif