Crystallography Open Database

Information card for entry 4026287

Preview

Coordinates	4026287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 F3 N O3
Calculated formula	C26 H40 F3 N O3
SMILES	O1C(=O)C=C(c2ccc([O-])cc12)C(F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Highly Sensitive Fluorescence "Turn-On" Indicator for Fluoride Anion with Remarkable Selectivity in Organic and Aqueous Media
Authors of publication	Punidha Sokkalingam; Chang-Hee Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3820 - 3828
a	10.4022 ± 0.0015 Å
b	11.7258 ± 0.0017 Å
c	11.7923 ± 0.0017 Å
α	82.894 ± 0.003°
β	70.861 ± 0.003°
γ	86.657 ± 0.003°
Cell volume	1348.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1602
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	0.842
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
178441 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026287.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026287.cif
38639	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026287 via cif-deposit CGI script.	4026287.cif