Crystallography Open Database

Information card for entry 1564247

Preview

Coordinates	1564247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H32 O2
Calculated formula	C47 H32 O2
SMILES	O=C1C(=C(OC(=C1c1ccc(cc1)c1c2ccccc2cc2ccccc12)C)C)c1ccc(cc1)c1c2ccccc2cc2ccccc12
Title of publication	Pyranone‒Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism
Authors of publication	Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
a	9.667 ± 0.002 Å
b	15.857 ± 0.005 Å
c	42.991 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	6590 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
267726 (current)	2021-07-24	cif/ Adding structures of 1564247 via cif-deposit CGI script.	1564247.cif