Crystallography Open Database

Information card for entry 4517160

Preview

Coordinates	4517160.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BPy3-TXDMAc
Formula	C37 H24 N2 O S
Calculated formula	C37 H24 N2 O S
SMILES	S1c2c(C3(c4c(cccc4)N(c4c3cccc4)c3ncc(C(=O)c4ccccc4)cc3)c3c1cccc3)cccc2
Title of publication	Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
Authors of publication	Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
a	8.5419 ± 0.0003 Å
b	13.4237 ± 0.0004 Å
c	15.188 ± 0.0006 Å
α	108.021 ± 0.003°
β	101.695 ± 0.003°
γ	93.376 ± 0.002°
Cell volume	1607.82 ± 0.1 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0643
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
255805 (current)	2020-09-02	cif/4 Fixing Z values and formulae	4517160.cif
244859	2019-12-03	cif/ Adding structures of 4517160 via cif-deposit CGI script.	4517160.cif