Crystallography Open Database

Information card for entry 7216952

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Structure parameters

Formula	C12 H16 N2 O2 S
Calculated formula	C12 H16 N2 O2 S
SMILES	S=C(NC(=O)c1occc1)NC1CCCCC1
Title of publication	Aroylthioureas: new organic ionophores for heavy-metal ion selective electrodes
Authors of publication	Otazo-Sánchez, Elena; Pérez-Marín, Leonel; Estévez-Hernández, Osvaldo; Rojas-Lima, Susana; Alonso-Chamarro, Julián
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	11
Pages of publication	2211
a	7.3964 ± 0.0006 Å
b	10.3444 ± 0.0009 Å
c	34.536 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2642.4 ± 0.4 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	0.0444
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216952.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216952.cif
118576	2014-06-30	cif/ Adding structures of 7216951, 7216952 via cif-deposit CGI script.	7216952.cif