Crystallography Open Database

Information card for entry 4514561

Preview

Coordinates	4514561.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	C47.75 H45.5 Cl1.5 N2 O2 S
Calculated formula	C47 H44 N2 O2 S
SMILES	S1(=O)(=O)c2c(C(c3cc(N4c5c(cccc5)C(c5c4cccc5)(C)C)c(cc13)C)(C)C)cc(N1c3c(cccc3)C(c3c1cccc3)(C)C)c(c2)C
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	18.272 ± 0.001 Å
b	12.9436 ± 0.0008 Å
c	17.0277 ± 0.0007 Å
α	90°
β	100.118 ± 0.003°
γ	90°
Cell volume	3964.5 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219746 (current)	2019-10-28	cif/ Adding structures of 4514561 via cif-deposit CGI script.	4514561.cif