Crystallography Open Database

Information card for entry 7241296

Preview

Coordinates	7241296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 F3 N3 O
Calculated formula	C20 H11 F3 N3 O
SMILES	c1(ccc2Oc3cccc4c3N([N]C(=N4)c3ccccc3)c2c1)C(F)(F)F
Title of publication	UV-photoelectron spectroscopy of stable radicals: the electronic structure of planar Blatter radicals as materials for organic electronics.
Authors of publication	Hande, Aniket A.; Darrigan, Clovis; Bartos, Paulina; Baylère, Patrick; Pietrzak, Anna; Kaszyński, Piotr; Chrostowska, Anna
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	41
Pages of publication	23637 - 23644
a	7.5809 ± 0.0002 Å
b	19.0996 ± 0.0002 Å
c	11.1263 ± 0.0003 Å
α	90°
β	104.022 ± 0.002°
γ	90°
Cell volume	1563 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258984 (current)	2020-11-06	cif/ Updating files of 7241296 Original log message: Adding full bibliography for 7241296.cif.	7241296.cif
256706	2020-09-24	cif/ Adding structures of 7241296 via cif-deposit CGI script.	7241296.cif