Crystallography Open Database

Information card for entry 4329436

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Structure parameters

Chemical name	Thioacetic acid S-anthracen-9-yl ester
Formula	C16 H12 O S
Calculated formula	C16 H12 O S
SMILES	S(c1c2ccccc2cc2ccccc12)C(=O)C
Title of publication	Synthesis and Structures of Cuprous Triptycylthiolate Complexes
Authors of publication	Skylar J. Ferrara; Joel T. Mague; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6567 - 6576
a	8.28 ± 0.0006 Å
b	9.304 ± 0.0007 Å
c	16.8717 ± 0.0013 Å
α	103.204 ± 0.001°
β	96.846 ± 0.001°
γ	102.158 ± 0.001°
Cell volume	1217.74 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329436.cif
179397	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329436.cif
78493	2013-04-02	cif/ Adding structures of 4329436 via cif-deposit CGI script.	4329436.cif