Crystallography Open Database

Information card for entry 4128125

Preview

Coordinates	4128125.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	14.7027 ± 0.0011 Å
b	10.7141 ± 0.0007 Å
c	8.2871 ± 0.0005 Å
α	90°
β	98.771 ± 0.004°
γ	90°
Cell volume	1290.17 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1104
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
221255 (current)	2019-11-03	cif/ Adding structures of 4128125 via cif-deposit CGI script.	4128125.cif