Crystallography Open Database

Information card for entry 4506362

Preview

Coordinates	4506362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O6 S2
Calculated formula	C10 H12 N2 O6 S2
SMILES	c1(c2cccc(c2ccc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[NH3+][NH3+]
Title of publication	A Co-Crystal Strategy to Tune the Supramolecular Patterns and Luminescent Properties: Ten Well-Designed Salts Assembled by Arenedisulfonic Acid with Diverse Diamines
Authors of publication	Deng, Zhao-Peng; Huo, Li-Hua; Zhao, Hui; Gao, Shan
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	3342
a	10.837 ± 0.002 Å
b	7.6503 ± 0.0015 Å
c	7.2566 ± 0.0015 Å
α	90°
β	95.41 ± 0.03°
γ	90°
Cell volume	598.9 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
179599 (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 4/50/63.	4506362.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506362.cif
62250	2012-07-07	cif/ Adding structures of 4506362, 4506363, 4506364, 4506365, 4506366, 4506367, 4506368, 4506369, 4506370, 4506371 via cif-deposit CGI script.	4506362.cif