Crystallography Open Database

Information card for entry 4003415

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Coordinates	4003415.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(3-bromocarbazole-9-yl)-1,3,5-trikis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate
Formula	C60 H37 Br N8
Calculated formula	C60 H37 Br N8
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	10.9331 ± 0.0003 Å
b	19.6323 ± 0.0006 Å
c	22.4761 ± 0.0006 Å
α	90°
β	102.34 ± 0.0015°
γ	90°
Cell volume	4712.9 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.1053
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236618 (current)	2019-11-24	cif/ Adding structures of 4003415 via cif-deposit CGI script.	4003415.cif