Crystallography Open Database

Information card for entry 7225840

Preview

Coordinates	7225840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H8 F4 I2 O2
Calculated formula	C17 H8 F4 I2 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.c1cc2C(=O)C=C(C)C(=O)c2cc1
Title of publication	Greener solid-state synthesis: stereo-selective [2 + 2] photodimerization of vitamin K3controlled by halogen bonding
Authors of publication	Zhu, Bingqing; Wang, Jian-Rong; Zhang, Qi; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	34
Pages of publication	6327
a	17.0631 ± 0.0012 Å
b	4.1837 ± 0.0003 Å
c	24.5252 ± 0.0019 Å
α	90°
β	100.088 ± 0.005°
γ	90°
Cell volume	1723.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0537
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
186353 (current)	2016-09-10	cif/ Updating files of 7225839, 7225840 Original log message: Adding full bibliography for 7225839--7225840.cif.	7225840.cif
184269	2016-07-07	cif/ Adding structures of 7225839, 7225840 via cif-deposit CGI script.	7225840.cif