Crystallography Open Database

Information card for entry 4131896

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Coordinates	4131896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H9 N2 S2
Calculated formula	C17 H9 N2 S2
SMILES	S1S[N]C(=N1)c1c2ccc3c4c2c(cc1)ccc4ccc3
Title of publication	Multifunctional Dithiadiazolyl Radicals: Fluorescence, Electroluminescence, and Photoconducting Behavior in Pyren-1'-yl-dithiadiazolyl.
Authors of publication	Beldjoudi, Yassine; Nascimento, Mitchell A.; Cho, Yong Joo; Yu, Hyeonghwa; Aziz, Hany; Tonouchi, Daiki; Eguchi, Keitaro; Matsushita, Michio M.; Awaga, Kunio; Osorio-Roman, Igor; Constantinides, Christos P.; Rawson, Jeremy M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	20
Pages of publication	6260 - 6270
a	7.3514 ± 0.0002 Å
b	8.0601 ± 0.0002 Å
c	21.3723 ± 0.0005 Å
α	90°
β	94.7647 ± 0.0013°
γ	90°
Cell volume	1262 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
241987 (current)	2019-11-25	cif/ Adding structures of 4131896 via cif-deposit CGI script.	4131896.cif