Crystallography Open Database

Information card for entry 7205785

7205784 << 7205785 >> 7205786

Preview

Coordinates	7205785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O4 S
Calculated formula	C13 H10 N2 O4 S
Title of publication	Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity
Authors of publication	Jacob, C.; da Piedade, Fátima M.; Robalo, M. Paula; Duarte, M. Teresa
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	7
Pages of publication	2604
a	16.309 ± 0.004 Å
b	6.7318 ± 0.0016 Å
c	13.206 ± 0.006 Å
α	90°
β	121.757 ± 0.009°
γ	90°
Cell volume	1232.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
180388 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57.	7205785.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205785.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205785.cif
21010	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205784, 7205785, 7205786, 7205787, 7205788 via cif-deposit CGI script.	7205785.cif