Crystallography Open Database

Information card for entry 4128127

Preview

Coordinates	4128127.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	10.7459 ± 0.0011 Å
b	14.8885 ± 0.0018 Å
c	25.019 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4002.8 ± 0.8 Å³
Cell temperature	330 ± 2 K
Ambient diffraction temperature	330 ± 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	0.1534
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2636
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
221257 (current)	2019-11-03	cif/ Adding structures of 4128127 via cif-deposit CGI script.	4128127.cif