Crystallography Open Database

Information card for entry 4003414

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Coordinates	4003414.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, mixed solvate
Formula	C60.4 H41.2 Cl1.6 N6 O0.8
Calculated formula	C60 H39 Cl1.6 N6 O0.8
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	13.0766 ± 0.0012 Å
b	13.5258 ± 0.0013 Å
c	15.2752 ± 0.0013 Å
α	80.949 ± 0.004°
β	66.259 ± 0.003°
γ	71.062 ± 0.004°
Cell volume	2338.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
236617 (current)	2019-11-24	cif/ Adding structures of 4003414 via cif-deposit CGI script.	4003414.cif