Crystallography Open Database

Information card for entry 1516037

Preview

Coordinates	1516037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 N4 O6
Calculated formula	C13 H8 N4 O6
SMILES	O=N(=O)c1c(c(N(=O)=O)cc(N(=O)=O)c1)/C=C/c1ccncc1
Title of publication	TNT stilbene derivatives as SERRS active species.
Authors of publication	McHugh, Callum J.; Kennedy, Alan R.; Smith, W. Ewen; Graham, Duncan
Journal of publication	The Analyst
Year of publication	2007
Journal volume	132
Journal issue	10
Pages of publication	986 - 988
a	7.1622 ± 0.0002 Å
b	9.0664 ± 0.0003 Å
c	20.6429 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1340.45 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.066
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1516037.cif
113353	2014-05-11	cif/ Adding structures of 1516036, 1516037 via cif-deposit CGI script.	1516037.cif