Crystallography Open Database

Information card for entry 4003418

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Coordinates	4003418.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(3,6-tertbutylcarbazol-9-yl)-4,6-dicyanobenzene, cyclohexane disolvate
Formula	C100 H120 N6
Calculated formula	C88 H96 N6
SMILES	n1(c2c(c(n3c4ccc(cc4c4cc(ccc34)C(C)(C)C)C(C)(C)C)c(n3c4ccc(cc4c4cc(ccc34)C(C)(C)C)C(C)(C)C)c(n3c4ccc(cc4c4cc(ccc34)C(C)(C)C)C(C)(C)C)c2C#N)C#N)c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C
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	11.9194 ± 0.0004 Å
b	18.1784 ± 0.0006 Å
c	20.0895 ± 0.0007 Å
α	97.775 ± 0.002°
β	99.395 ± 0.002°
γ	101.293 ± 0.002°
Cell volume	4148 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1186
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
236626 (current)	2019-11-24	cif/ Adding structures of 4003418 via cif-deposit CGI script.	4003418.cif