Crystallography Open Database

Information card for entry 4033588

Preview

Coordinates	4033588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N3
Calculated formula	C13 H9 N3
SMILES	n1c(nnc2c1cccc2)c1ccccc1
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	11.5247 ± 0.0003 Å
b	8.3841 ± 0.0001 Å
c	21.245 ± 0.0004 Å
α	90°
β	104.969 ± 0.002°
γ	90°
Cell volume	1983.12 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4033588.cif
215108	2019-05-13	cif/ Adding structures of 4033588 via cif-deposit CGI script.	4033588.cif