Crystallography Open Database

Information card for entry 1564906

Preview

Coordinates	1564906.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPSQPO
Chemical name	DPSQPO
Formula	C60 H48 O5 P4 S
Calculated formula	C60 H48 O5 P4 S
SMILES	P(=O)(c1c(Sc2c(P(=O)(c3ccccc3)c3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)cc2)ccc(P(=O)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1.O
Title of publication	Weaving host matrixes with intermolecular hydrogen bonds for high-efficiency white thermally activated delayed fluorescence
Authors of publication	Xu, Hui; Tian, Yuee; Wang, Huiqin; Man, Yi; Zhang, Jing; Zhang, Nan; Li, Ying; Han, Chunmiao
Journal of publication	Chemical Science
Year of publication	2021
a	9.412 ± 0.005 Å
b	15.749 ± 0.005 Å
c	18.441 ± 0.005 Å
α	100.306 ± 0.005°
β	97.237 ± 0.005°
γ	97.345 ± 0.005°
Cell volume	2636.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0479
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269924 (current)	2021-10-14	cif/ Adding structures of 1564906, 1564907 via cif-deposit CGI script.	1564906.cif