Crystallography Open Database

Information card for entry 4003413

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Coordinates	4003413.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,5,6-tetrakis(carbazol-9-yl)-1,4-dicyanobenzene, acetone solvate
Formula	C66.5 H53 N6 O3.5
Calculated formula	C66.5 H53 N6 O3.5
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	13.501 ± 0.0005 Å
b	23.489 ± 0.0009 Å
c	17.2129 ± 0.0007 Å
α	90°
β	101.522 ± 0.0014°
γ	90°
Cell volume	5348.6 ± 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	0.0757
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
236614 (current)	2019-11-24	cif/ Adding structures of 4003413 via cif-deposit CGI script.	4003413.cif