Crystallography Open Database

Information card for entry 1569281

Preview

Coordinates	1569281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 N4 S2
Calculated formula	C6 H2 N4 S2
Title of publication	Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.
Authors of publication	Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.
Journal of publication	International journal of molecular sciences
Year of publication	2023
Journal volume	24
Journal issue	10
Pages of publication	8835
a	3.738 ± 0.003 Å
b	9.027 ± 0.005 Å
c	10.156 ± 0.009 Å
α	82.88 ± 0.04°
β	87.48 ± 0.04°
γ	83.96 ± 0.04°
Cell volume	338 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284356 (current)	2023-06-05	cif/ Adding structures of 1569281 via cif-deposit CGI script.	1569281.cif