Crystallography Open Database

Information card for entry 7213193

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Structure parameters

Chemical name	2,3,5,6-tetrakis(benzoyl)thiopyran-4-thione
Formula	C33 H20 O4 S2
Calculated formula	C33 H20 O4 S2
Title of publication	A novel thiopyran-4-thione synthesis and crystal structure of a thiopyran-4-thione
Authors of publication	Jeppesen, Jan Oskar; Thorup, Niels; Becher, Jan
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	9
Pages of publication	1467
a	21.094 ± 0.002 Å
b	5.6478 ± 0.0006 Å
c	21.496 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2560.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
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.	7213193.cif
180462	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 7/21/31.	7213193.cif
95873	2014-01-28	cif/ Adding structures of 7213193 via cif-deposit CGI script.	7213193.cif