Crystallography Open Database

Information card for entry 7242545

Preview

Coordinates	7242545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F3 O
Calculated formula	C16 H11 F3 O
SMILES	Fc1cc(cc(F)c1F)/C=C/C(=O)c1ccc(cc1)C
Title of publication	Fluorine as a robust balancer for tuning the reactivity of topo-photoreactions of chalcones and the photomechanical effects of molecular crystals
Authors of publication	Shu, Yuanhong; Ye, Kaiqi; Yue, Yuan; Sun, Jingbo; Wang, Haoran; Zhong, Jiangbin; Yang, Xiqiao; Gao, Hongqiang; Lu, Ran
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5856 - 5868
a	5.5139 ± 0.0004 Å
b	7.8716 ± 0.0007 Å
c	15.1925 ± 0.0012 Å
α	94.221 ± 0.004°
β	95.914 ± 0.003°
γ	93.999 ± 0.004°
Cell volume	652.12 ± 0.09 Å³
Cell temperature	196 ± 2 K
Ambient diffraction temperature	196.4 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	0.0835
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
268695 (current)	2021-09-06	cif/ Updating files of 7242537, 7242538, 7242539, 7242540, 7242541, 7242542, 7242543, 7242544, 7242545, 7242546, 7242547, 7242548, 7242549 Original log message: Adding full bibliography for 7242537--7242549.cif.	7242545.cif
263380	2021-03-27	cif/ Adding structures of 7242537, 7242538, 7242539, 7242540, 7242541, 7242542, 7242543, 7242544, 7242545, 7242546, 7242547, 7242548, 7242549 via cif-deposit CGI script.	7242545.cif