Crystallography Open Database

Information card for entry 4128122

Preview

Coordinates	4128122.cif
Original paper (by DOI)	HTML

Structure parameters

Common 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	10.779 ± 0.003 Å
b	14.999 ± 0.004 Å
c	25.118 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4060.9 ± 1.8 Å³
Cell temperature	360 ± 2 K
Ambient diffraction temperature	360 ± 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	0.1719
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
221252 (current)	2019-11-03	cif/ Adding structures of 4128122 via cif-deposit CGI script.	4128122.cif