Crystallography Open Database

Information card for entry 4128126

Preview

Coordinates	4128126.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9-Anthracenyl-1,2,3,5-dithiadiazolyl
Formula	C15 H9 N2 S2
Calculated formula	C15 H9 N2 S2
SMILES	S1S[N]C(=N1)c1c2c(cc3c1cccc3)cccc2
Title of publication	Structural, Magnetic, and Optical Studies of the Polymorphic 9'-Anthracenyl Dithiadiazolyl Radical.
Authors of publication	Beldjoudi, Yassine; Arauzo, Ana; Campo, Javier; Gavey, Emma L.; Pilkington, Melanie; Nascimento, Mitchell A.; Rawson, Jeremy M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	17
Pages of publication	6875 - 6889
a	10.7397 ± 0.0013 Å
b	14.859 ± 0.002 Å
c	24.974 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3985.4 ± 0.9 Å³
Cell temperature	310 ± 2 K
Ambient diffraction temperature	310 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1522
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.253
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
221256 (current)	2019-11-03	cif/ Adding structures of 4128126 via cif-deposit CGI script.	4128126.cif