Crystallography Open Database

Information card for entry 4506230

Preview

Coordinates	4506230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 O4 S
Calculated formula	C18 H12 O4 S
SMILES	S(C1=C(C(=O)c2c(C1=O)cccc2)C)c1c(C(=O)O)cccc1
Title of publication	Polymorphs and Solvates of 2-(1,4-Dihydro-1,4-dioxonaphthalen-3-ylthio)benzoic Acid
Authors of publication	Jali, Bigyan R.; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3114
a	4.9035 ± 0.0003 Å
b	22.1468 ± 0.0012 Å
c	27.4868 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2985 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179598 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/62.	4506230.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506230.cif
62194	2012-07-07	cif/ Adding structures of 4506230 via cif-deposit CGI script.	4506230.cif