Crystallography Open Database

Information card for entry 7205788

7205787 << 7205788 >> 7205789

Preview

Coordinates	7205788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H7 N O3 S
Calculated formula	C15 H7 N O3 S
SMILES	C#Cc1ccc2c(c1)C(=O)c1c(S2)ccc(N(=O)=O)c1
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	7.2392 ± 0.0011 Å
b	7.256 ± 0.002 Å
c	12.9183 ± 0.0016 Å
α	73.904 ± 0.017°
β	77.067 ± 0.011°
γ	70.673 ± 0.018°
Cell volume	608.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1438
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71069 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.	7205788.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205788.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205788.cif
21010	2011-06-21	../uploads/cif-deposit/cod/cif Adding structures of 7205784, 7205785, 7205786, 7205787, 7205788 via cif-deposit CGI script.	7205788.cif