Crystallography Open Database

Information card for entry 7218976

Preview

Coordinates	7218976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N6 O4 P
Calculated formula	C27 H27 N6 O4 P
SMILES	N(P(=O)(Nc1cnc2c(c1)cccc2)Nc1cnc2c(c1)cccc2)c1cnc2c(c1)cccc2.O.O.O
Title of publication	Concentration dependent ratiometric turn-on selective fluorescence detection of picric acid in aqueous and non-aqueous media
Authors of publication	Yadav, Ashok; Ramamoorthy, Boomishankar
Journal of publication	RSC Adv.
Year of publication	2014
a	16.08 ± 0.02 Å
b	16.08 ± 0.02 Å
c	6.269 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	1404 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.1262
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2637
Weighted residual factors for all reflections included in the refinement	0.2874
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
180520 (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 7/21/89.	7218976.cif
128043	2014-12-02	cif/ Adding structures of 7218976 via cif-deposit CGI script.	7218976.cif