Crystallography Open Database

Information card for entry 1560694

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Structure parameters

Formula	C4 H3 N O2 S
Calculated formula	C4 H3 N O2 S
SMILES	C(=O)(c1cncs1)O
Title of publication	Copper coordination polymers constructed from thiazole-5-carboxylic acid: Synthesis, crystal structures, and structural transformation
Authors of publication	Meundaeng, Natthaya; Rujiwatra, Apinpus; Prior, Timothy J.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2017
Journal volume	245
Pages of publication	138 - 145
a	6.78 ± 0.002 Å
b	12.082 ± 0.005 Å
c	6.403 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	524.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1452
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560694.cif
262262	2021-02-26	cif/ Adding structures of 1560690, 1560691, 1560692, 1560693, 1560694 via cif-deposit CGI script.	1560694.cif