Crystallography Open Database

Information card for entry 1554088

Preview

Coordinates	1554088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N3 S2
Calculated formula	C16 H11 N3 S2
Title of publication	Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds
Authors of publication	Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2016
Journal volume	120
Journal issue	38
Pages of publication	21778
a	31.455 ± 0.005 Å
b	5.6198 ± 0.0008 Å
c	23.722 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4193.4 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236551 (current)	2019-11-24	cif/ Adding structures of 1554086, 1554087, 1554088 via cif-deposit CGI script.	1554088.cif