Crystallography Open Database

Information card for entry 4514559

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Coordinates	4514559.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,6-Bis(9,9-dimethyl-acridin-10-yl)-9,9-dimethylthioxanthene-S,S-dioxide
Formula	C45 H40 N2 O2 S
Calculated formula	C45 H40 N2 O2 S
SMILES	N1(c2ccc3C(C)(C)c4c(S(=O)(=O)c3c2)cc(N2c3ccccc3C(C)(C)c3ccccc23)cc4)c2ccccc2C(C)(c2c1cccc2)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	36.7326 ± 0.0016 Å
b	7.4035 ± 0.0003 Å
c	12.5047 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3400.7 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219744 (current)	2019-10-28	cif/ Adding structures of 4514559 via cif-deposit CGI script.	4514559.cif