Crystallography Open Database

Information card for entry 4514560

Preview

Coordinates	4514560.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7-bis(9,9-dimethyl-acridin-10-yl)-3,6,9,9-tetramethylthioxanthene-S,S-dioxide
Formula	C48.75 H44 Cl3.5 D3.5 N2 O2 S
Calculated formula	C48 H44 Cl2 D2 N2 O2 S
SMILES	S1(=O)(=O)c2cc(c(N3c4ccccc4C(c4ccccc34)(C)C)cc2C(c2cc(N3c4ccccc4C(c4ccccc34)(C)C)c(cc12)C)(C)C)C.ClC(Cl)([2H])[2H]
Title of publication	Molecular Design Strategies for Color Tuning of Blue TADF Emitters.
Authors of publication	Stachelek, Patrycja; Ward, Jonathan S.; Dos Santos, Paloma L.; Danos, Andrew; Colella, Marco; Haase, Nils; Raynes, Samuel J.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	30
Pages of publication	27125 - 27133
a	39.982 ± 0.003 Å
b	12.854 ± 0.0011 Å
c	16.9651 ± 0.0014 Å
α	90°
β	99.835 ± 0.003°
γ	90°
Cell volume	8590.7 ± 1.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
219745 (current)	2019-10-28	cif/ Adding structures of 4514560 via cif-deposit CGI script.	4514560.cif