Crystallography Open Database

Information card for entry 4508288

Preview

Coordinates	4508288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 Na2 O16.18 S2
Calculated formula	C14 H8 N2 Na2 O16.177 S2
SMILES	c1(cc(ccc1/C=C/c1c(cc(N(=O)=O)cc1)S(=O)(=O)[O-])N(=O)=O)S(=O)(=O)[O-].[Na+].O.[Na+].O.O.O.O.O.O
Title of publication	Layered Dinitrostilbene-Based Molecular Solids with Tunable Micro/Nanostructures and the Reversible Fluorescent Response to Explosives
Authors of publication	Yan, Dongpeng; Lin, Yanjun; Meng, Qingyun; Zhao, Minjun; Wei, Min
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4495
a	8.1287 ± 0.0011 Å
b	27.0318 ± 0.0014 Å
c	10.8606 ± 0.0004 Å
α	90°
β	99.894 ± 0.006°
γ	90°
Cell volume	2350.9 ± 0.4 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	6
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	0.0546
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179618 (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 4/50/82.	4508288.cif
88990	2013-10-09	cif/ Adding structures of 4508288 via cif-deposit CGI script.	4508288.cif