Crystallography Open Database

Information card for entry 4128132

Preview

Coordinates	4128132.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	10.2054 ± 0.0003 Å
b	7.9074 ± 0.0002 Å
c	15.6084 ± 0.0004 Å
α	90°
β	100.069 ± 0.001°
γ	90°
Cell volume	1240.17 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221262 (current)	2019-11-03	cif/ Adding structures of 4128132 via cif-deposit CGI script.	4128132.cif