Crystallography Open Database

Information card for entry 4128128

Preview

Coordinates	4128128.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)c1c2ccccc2cc2ccccc12
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	13.412 ± 0.002 Å
b	14.723 ± 0.003 Å
c	13.429 ± 0.002 Å
α	90°
β	104.666 ± 0.005°
γ	90°
Cell volume	2565.4 ± 0.8 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
221258 (current)	2019-11-03	cif/ Adding structures of 4128128 via cif-deposit CGI script.	4128128.cif