Crystallography Open Database

Information card for entry 4027276

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Structure parameters

Formula	C12 H11 N3 O S
Calculated formula	C12 H9 N3 O S
SMILES	s1cc(n2nnc(c2)c2ccccc2O)cc1
Title of publication	Synthesis, Structure, Electrochemistry, and Electrochemiluminescence of Thienyltriazoles
Authors of publication	Kalen N. Swanick; Jacquelyn T. Price; Nathan D. Jones; Zhifeng Ding
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5646 - 5655
a	16.8378 ± 0.0018 Å
b	5.0024 ± 0.0005 Å
c	13.1719 ± 0.0013 Å
α	90°
β	98.84 ± 0.003°
γ	90°
Cell volume	1096.28 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027276.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027276.cif
81348	2013-04-15	cif/ Adding structures of 4027276 via cif-deposit CGI script.	4027276.cif