Crystallography Open Database

Information card for entry 4003410

Preview

Coordinates	4003410.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3,5,6-tetrakis(carbazol-9-yl)-1,4-dicyanobenzene
Formula	C56 H32 N6
Calculated formula	C56 H32 N6
SMILES	n1(c2c(n3c4ccccc4c4ccccc34)c(c(n3c4ccccc4c4ccccc34)c(n3c4ccccc4c4ccccc34)c2C#N)C#N)c2ccccc2c2ccccc12
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	17.1156 ± 0.001 Å
b	10.1624 ± 0.0006 Å
c	22.57 ± 0.0013 Å
α	90°
β	93.262 ± 0.002°
γ	90°
Cell volume	3919.4 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
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	0.0701
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
236609 (current)	2019-11-24	cif/ Adding structures of 4003410 via cif-deposit CGI script.	4003410.cif