Crystallography Open Database

Information card for entry 1513164

Preview

Coordinates	1513164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O13 S2
Calculated formula	C21 H21 N3 O13 S2
SMILES	Oc1c(cc(cc1)S(=O)(=O)[O-])C(=O)O.NC(=[NH2+])c1ccc([NH3+])cc1.OC(=O)c1c(O)ccc(S(=O)(=O)[O-])c1.O
Title of publication	NPhysical optical properties and crystal structures of organic 5-sulfosalicylatestheoretical and experimental study
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Molecular Structure
Year of publication	2011
Journal volume	1003
Pages of publication	1 - 9
a	7.1585 ± 0.0011 Å
b	9.3512 ± 0.0015 Å
c	35.924 ± 0.006 Å
α	90°
β	90.216 ± 0.005°
γ	90°
Cell volume	2404.8 ± 0.7 Å³
Cell temperature	199 ± 2 K
Ambient diffraction temperature	199 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513164.cif
91916	2013-12-19	cif/1/51/31/ Fixing bibliographies for CIFs 1513163-1513172: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513164.cif
91800	2013-12-13	cif/ Adding structures of 1513164 via cif-deposit CGI script.	1513164.cif