Crystallography Open Database

Information card for entry 7242547

Preview

Coordinates	7242547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Br2 F2 O2
Calculated formula	C30 H20 Br2 F2 O2
SMILES	Brc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@H](c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
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	25.2955 ± 0.0018 Å
b	11.9432 ± 0.0009 Å
c	34.778 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10506.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.92 K
Number of distinct elements	5
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	0.0523
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7242547.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.	7242547.cif