Crystallography Open Database

Information card for entry 7237862

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Coordinates	7237862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H34 Cl2 D2 N2 S
Calculated formula	C43 H34 Cl2 D2 N2 S
Title of publication	Balancing charge-transfer strength and triplet states for deep-blue thermally activated delayed fluorescence with an unconventional electron rich dibenzothiophene acceptor
Authors of publication	Huang, Rongjuan; Kukhta, Nadzeya A.; Ward, Jonathan S.; Danos, Andrew; Batsanov, Andrei S.; Bryce, Martin R.; Dias, Fernando B.
Journal of publication	Journal of Materials Chemistry C
Year of publication	2019
Journal volume	7
Journal issue	42
Pages of publication	13224
a	12.1029 ± 0.0006 Å
b	8.02 ± 0.0004 Å
c	36.8781 ± 0.0019 Å
α	90°
β	99.1232 ± 0.0015°
γ	90°
Cell volume	3534.3 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
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	0.0832
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1158
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
238671 (current)	2019-11-24	cif/ Adding structures of 7237859, 7237860, 7237861, 7237862 via cif-deposit CGI script.	7237862.cif