Crystallography Open Database

Information card for entry 4027275

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Structure parameters

Formula	C7 H7 N3 O S
Calculated formula	C7 H7 N3 O S
SMILES	s1cc(cc1)n1cc(CO)nn1
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	21.383 ± 0.004 Å
b	9.84 ± 0.002 Å
c	7.4392 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1565.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027275.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.	4027275.cif
81347	2013-04-15	cif/ Adding structures of 4027275 via cif-deposit CGI script.	4027275.cif