Crystallography Open Database

Information card for entry 4003206

Preview

Coordinates	4003206.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NOz2T
Chemical name	NOz2T
Formula	C20 H12 N4 O2 S2
Calculated formula	C20 H12 N4 O2 S2
SMILES	c12c(non1)c(cc1c3c(non3)c(cc21)c1scc(C)c1)c1scc(C)c1
Title of publication	Effect of Chalcogen Atom on the Properties of Naphthobischalcogenadiazole-Based π-Conjugated Polymers
Authors of publication	Kawashima, Kazuaki; Osaka, Itaru; Takimiya, Kazuo
Journal of publication	Chemistry of Materials
Year of publication	2015
Journal volume	27
Journal issue	19
Pages of publication	6558
a	4.7463 ± 0.0001 Å
b	10.0444 ± 0.0002 Å
c	17.8813 ± 0.0003 Å
α	90°
β	96.1637 ± 0.0013°
γ	90°
Cell volume	847.54 ± 0.03 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231427 (current)	2019-11-22	cif/ Adding structures of 4003206 via cif-deposit CGI script.	4003206.cif