Crystallography Open Database

Information card for entry 4003409

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Coordinates	4003409.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3,5-tetrakis(3,6-tertbutylcarbazol-9-yl)-4,6-dicyanobenzene, hexane solvate
Formula	C94 H110 N6
Calculated formula	C88 H96 N6
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	11.782 ± 0.0005 Å
b	17.9094 ± 0.0007 Å
c	20.0156 ± 0.0008 Å
α	98.415 ± 0.0018°
β	100.812 ± 0.0019°
γ	102.134 ± 0.0017°
Cell volume	3979.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 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	0.0947
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2339
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236607 (current)	2019-11-24	cif/ Adding structures of 4003409 via cif-deposit CGI script.	4003409.cif