Crystallography Open Database

Information card for entry 1557320

Preview

Coordinates	1557320.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-Nitro-2,3-bis(thien-2-yl)quinoxaline
Chemical name	5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline
Formula	C16 H9 N3 O2 S2
Calculated formula	C16 H9 N3 O2 S2
SMILES	s1c(c2nc3c(nc2c2sccc2)c(N(=O)=O)ccc3)ccc1
Title of publication	5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline
Authors of publication	de Freitas, Jorge F.; Brown, Shayne; Oberndorfer, James S.; Crundwell, Guy
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	2
Pages of publication	x200196
a	9.6598 ± 0.0004 Å
b	7.4249 ± 0.0003 Å
c	11.2457 ± 0.0006 Å
α	90°
β	109.745 ± 0.005°
γ	90°
Cell volume	759.15 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	0.807
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
248211 (current)	2020-02-15	cif/ Adding structures of 1557320 via cif-deposit CGI script.	1557320.cif