Crystallography Open Database

Information card for entry 7229854

Preview

Coordinates	7229854.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-aminotetrafluoropyridine
Formula	C5 H2 F4 N2
Calculated formula	C5 H2 F4 N2
SMILES	n1c(c(c(N)c(c1F)F)F)F
Title of publication	Controlled self-assembly of π-stacked/H-bonded 1D crystal structures from polyfluorinated arylamines and 18-crown-6 (2 : 1). Associatevs.co-former fluorescence properties
Authors of publication	Vaganova, Tamara A.; Gatilov, Yurij V.; Pishchur, Denis P.; Chuikov, Igor P.; Malykhin, Evgenij V.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	6
Pages of publication	807
a	6.1047 ± 0.0007 Å
b	13.2859 ± 0.0011 Å
c	7.4684 ± 0.0009 Å
α	90°
β	94.767 ± 0.006°
γ	90°
Cell volume	603.64 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.052
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1498
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
229007 (current)	2019-11-17	cif/ Updating files of 7229852, 7229853, 7229854, 7229855, 7229856, 7229857 Original log message: Adding full bibliography for 7229852--7229857.cif.	7229854.cif
204720	2018-01-04	cif/ Adding structures of 7229852, 7229853, 7229854, 7229855, 7229856, 7229857 via cif-deposit CGI script.	7229854.cif