Crystallography Open Database

Information card for entry 1516036

Preview

Coordinates	1516036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N3 O6 S
Calculated formula	C13 H9 N3 O6 S
SMILES	s1c(C)ccc1/C=C/c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
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	7.1035 ± 0.0002 Å
b	8.6768 ± 0.0003 Å
c	22.2831 ± 0.0008 Å
α	90°
β	94.802 ± 0.001°
γ	90°
Cell volume	1368.61 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0899
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	1516036.cif
113353	2014-05-11	cif/ Adding structures of 1516036, 1516037 via cif-deposit CGI script.	1516036.cif