Crystallography Open Database

Information card for entry 7234578

Preview

Coordinates	7234578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H28 Cl6 O4 S2
Calculated formula	C46 H28 Cl6 O4 S2
SMILES	C12(c3ccccc3c3cc4c5ccccc5C5(c4cc13)c1ccccc1S(=O)(=O)c1ccccc51)c1ccccc1S(=O)(=O)c1ccccc21.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Thioxanthene and dioxothioxanthene dihydroindeno[2,1-b]fluorenes: synthesis, properties and applications in green and sky blue phosphorescent OLEDs
Authors of publication	Maxime Romain; Cassandre Quinton; Denis Tondelier; Bernard Geffroy; Olivier Jeannin; Joelle Rault-Berthelot; Cyril Poriel
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	1692 - 1703
a	10.565 ± 0.0009 Å
b	14.5906 ± 0.0015 Å
c	14.793 ± 0.0015 Å
α	83.042 ± 0.005°
β	69.919 ± 0.004°
γ	76.494 ± 0.004°
Cell volume	2080.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
219328 (current)	2019-10-14	cif/ Adding structures of 7234577, 7234578 via cif-deposit CGI script.	7234578.cif