Crystallography Open Database

Information card for entry 7218412

Preview

Coordinates	7218412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.75 H9.75 N9.75 O9.75
Calculated formula	C19 H15 N5 O7
SMILES	[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[nH+]1ccc(cc1)/C=C/c1ccc(N)cc1
Title of publication	A small-molecule chemosensor for the selective detection of 2,4,6-trinitrophenol (TNP)
Authors of publication	Pan, Jianting; Tang, Fang; Ding, Aixiang; kong, lin; Yang, Long-Mei; Tao, Xutang; Tian, Yupeng; Yang, Jiaxiang
Journal of publication	RSC Adv.
Year of publication	2014
a	7.917 ± 0.005 Å
b	12.258 ± 0.005 Å
c	20.049 ± 0.005 Å
α	90 ± 0.005°
β	96.658 ± 0.005°
γ	90 ± 0.005°
Cell volume	1932.6 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1211
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2164
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218412.cif
125203	2014-10-10	cif/ Adding structures of 7218412 via cif-deposit CGI script.	7218412.cif