Crystallography Open Database

Information card for entry 1564907

Preview

Coordinates	1564907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H46 O6 P4
Calculated formula	C60 H45.5 O6 P4
SMILES	P(=O)(c1c(Oc2c(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	16.84 ± 0.006 Å
b	17.761 ± 0.007 Å
c	17.961 ± 0.006 Å
α	72.025 ± 0.008°
β	89.976 ± 0.009°
γ	81.696 ± 0.009°
Cell volume	5051 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.173
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.2376
Weighted residual factors for all reflections included in the refinement	0.2629
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1564907.cif
269924	2021-10-14	cif/ Adding structures of 1564906, 1564907 via cif-deposit CGI script.	1564907.cif