Crystallography Open Database

Information card for entry 4003408

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Coordinates	4003408.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, tetrahydrofuran solvate
Formula	C68 H56 N6 O3
Calculated formula	C68 H56 N6 O3
Title of publication	Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.
Authors of publication	Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.
Journal of publication	The journal of physical chemistry. C, Nanomaterials and interfaces
Year of publication	2019
Journal volume	123
Journal issue	17
Pages of publication	11109 - 11117
a	13.2748 ± 0.0005 Å
b	23.4797 ± 0.0009 Å
c	17.4296 ± 0.0006 Å
α	90°
β	100.334 ± 0.0015°
γ	90°
Cell volume	5344.5 ± 0.3 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	0.0677
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236605 (current)	2019-11-24	cif/ Adding structures of 4003408 via cif-deposit CGI script.	4003408.cif