Crystallography Open Database

Information card for entry 4002961

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Coordinates	4002961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H54 F9 N7
Calculated formula	C86.75 H53.2 F9 N6.78333
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	23.7795 ± 0.0007 Å
b	31.6796 ± 0.0009 Å
c	28.2823 ± 0.0008 Å
α	90°
β	105.925 ± 0.0014°
γ	90°
Cell volume	20488.1 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 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	0.2054
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220385 (current)	2019-10-29	cif/ Adding structures of 4002961 via cif-deposit CGI script.	4002961.cif