Crystallography Open Database

Information card for entry 1568175

Preview

Coordinates	1568175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 F N O2 S
Calculated formula	C46 H34 F N O2 S
SMILES	S(=O)(=O)(c1ccc(C2(c3ccc(N4c5c(C(c6c4cccc6)(C)C)cccc5)cc3)c3ccccc3c3c2cccc3)cc1)c1ccc(F)cc1
Title of publication	Thermally activated delayed fluorescence with dual-emission and pressure-induced bidirectional shifting: cooperative effects of intramolecular and intermolecular energy transfer.
Authors of publication	Zhao, Chenyue; Ding, Zhipeng; Zhang, Yibin; Ni, Zhigang; Li, Shijun; Gong, Shaolong; Zou, Bo; Wang, Kai; Yu, Ling
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	1089 - 1096
a	8.1805 ± 0.0003 Å
b	16.2254 ± 0.0005 Å
c	25.9415 ± 0.001 Å
α	90°
β	90.036 ± 0.002°
γ	90°
Cell volume	3443.3 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
281354 (current)	2023-03-04	cif/ Updating files of 1568175, 1568176 Original log message: Adding full bibliography for 1568175--1568176.cif.	1568175.cif
280007	2022-12-23	cif/ Adding structures of 1568175, 1568176 via cif-deposit CGI script.	1568175.cif