Crystallography Open Database

Information card for entry 4003417

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Coordinates	4003417.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene
Formula	C56 H32 N6
Calculated formula	C56 H32 N6
SMILES	n1(c2c(n3c4c(c5ccccc35)cccc4)c(n3c4ccccc4c4c3cccc4)c(c(n3c4ccccc4c4c3cccc4)c2C#N)C#N)c2c(c3c1cccc3)cccc2
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	8.9077 ± 0.0006 Å
b	19.4451 ± 0.0013 Å
c	23.7968 ± 0.0015 Å
α	78.143 ± 0.003°
β	84.235 ± 0.003°
γ	89.989 ± 0.003°
Cell volume	4012.6 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.2238
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
236623 (current)	2019-11-24	cif/ Adding structures of 4003417 via cif-deposit CGI script.	4003417.cif