Crystallography Open Database

Information card for entry 7246216

Preview

Coordinates	7246216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PAA F4TCNQ
Formula	C30.5 H10 Cl F4 N5 O3
Calculated formula	C30.5 H10 Cl F4 N5 O3
SMILES	ClCCl.FC1=C(F)C(=C(C#N)C#N)C(F)=C(F)C1=C(C#N)C#N.O1c2cccc3Oc4cccc5Oc6cccc1c6N(c23)c45
Title of publication	Organic binary charge-transfer compounds of 2,2′ : 6′,2′′ : 6′′,6-trioxotriphenylamine and a pyrene-annulated azaacene as donors
Authors of publication	Das, Rajorshi; Linseis, Michael; Schupp, Stefan M.; Gogesch, Franciska S.; Schmidt-Mende, Lukas; Winter, Rainer F.
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	6
Pages of publication	3652 - 3660
a	17.1173 ± 0.0006 Å
b	19.0311 ± 0.0005 Å
c	16.148 ± 0.0006 Å
α	90°
β	109.49 ± 0.003°
γ	90°
Cell volume	4959 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0804
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7246216.cif
280688	2023-01-31	cif/ Adding structures of 7246214, 7246215, 7246216 via cif-deposit CGI script.	7246216.cif