Crystallography Open Database

Information card for entry 1554087

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Structure parameters

Formula	C14 H14 N4 S
Calculated formula	C14 H14 N4 S
SMILES	s1cc(n2nnc(c2)c2ccc(N(C)C)cc2)cc1
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	6.0478 ± 0.0009 Å
b	12.876 ± 0.002 Å
c	16.732 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1302.9 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0684
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554087.cif
236551	2019-11-24	cif/ Adding structures of 1554086, 1554087, 1554088 via cif-deposit CGI script.	1554087.cif