Crystallography Open Database

Information card for entry 1568038

Preview

Coordinates	1568038.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(pyren-1-yl)-5-(trifluoromethyl)pyridine
Formula	C22 H12 F3 N
Calculated formula	C22 H12 F3 N
SMILES	FC(F)(F)c1ccc(nc1)c1ccc2ccc3cccc4c3c2c1cc4
Title of publication	The study of a novel high selectivity pyrenyl-based fluorescence probe with aggregation-induced emission characteristics for Fe<sup>3+</sup> detection designed by a structure modulation strategy.
Authors of publication	Liu, Sen; Li, Jun; Hou, Tianjiao; Shen, Xuan
Journal of publication	Analytical methods : advancing methods and applications
Year of publication	2022
Journal volume	14
Journal issue	48
Pages of publication	5081 - 5090
a	26.91 ± 0.006 Å
b	6.4608 ± 0.0015 Å
c	9.318 ± 0.002 Å
α	90°
β	94.442 ± 0.003°
γ	90°
Cell volume	1615.2 ± 0.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0773
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
280153 (current)	2023-01-06	cif/ Updating files of 1568038, 1568039 Original log message: Adding full bibliography for 1568038--1568039.cif.	1568038.cif
279673	2022-12-03	cif/ Adding structures of 1568038, 1568039 via cif-deposit CGI script.	1568038.cif