Crystallography Open Database

Information card for entry 4002962

Preview

Coordinates	4002962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H33 F9 N4
Calculated formula	C51 H33 F9 N4
SMILES	FC(F)(F)c1c(ccc(C#N)c1)c1cc2C(C)(C)c3cc(c4c(C(F)(F)F)cc(C#N)cc4)cc4C(C)(C)c5cc(c6c(C(F)(F)F)cc(C#N)cc6)cc6C(C)(C)c(c1)c2N(c34)c56
Title of publication	Delayed Blue Fluorescence via Upper-Triplet State Crossing from C‒C Bonded Donor‒Acceptor Charge Transfer Molecules with Azatriangulene Cores
Authors of publication	Ward, Jonathan S.; Kukhta, Nadzeya A.; dos Santos, Paloma L.; Congrave, Daniel G.; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	17
Pages of publication	6684
a	11.597 ± 0.0006 Å
b	11.7168 ± 0.0007 Å
c	30.9436 ± 0.0017 Å
α	90°
β	94.632 ± 0.004°
γ	90°
Cell volume	4190.9 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
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	0.0845
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
220386 (current)	2019-10-29	cif/ Adding structures of 4002962 via cif-deposit CGI script.	4002962.cif