Crystallography Open Database

Information card for entry 4003416

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Coordinates	4003416.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate
Formula	C59.6 H37.4 N7.8
Calculated formula	C58.719 H35.9 N7.30233
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	70.128 ± 0.003 Å
b	21.4702 ± 0.0008 Å
c	18.5758 ± 0.0007 Å
α	90°
β	94.086 ± 0.002°
γ	90°
Cell volume	27897.8 ± 1.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2128
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.227
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
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
236620 (current)	2019-11-24	cif/ Adding structures of 4003416 via cif-deposit CGI script.	4003416.cif