Crystallography Open Database

Information card for entry 7156950

Preview

Coordinates	7156950.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3,4,4,5,5-hexafluoro-1,2-bis[2,3,5,6-tetrafluoro-4-(2-(4-n-propoxyphenyl)ethyn-1-yl)phenyl]cyclopentene
Formula	C39 H22 F14 O2
Calculated formula	C39 H22 F14 O2
Title of publication	Synthesis and characterization of bent fluorine-containing donor-π-acceptor molecules as intense luminophores with large Stokes shifts.
Authors of publication	Yamada, Shigeyuki; Nishizawa, Akito; Morita, Masato; Hosokai, Takuya; Okabayashi, Yusuke; Agou, Tomohiro; Hosoya, Takaaki; Kubota, Toshio; Konno, Tsutomu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	28
Pages of publication	6911 - 6919
a	7.6458 ± 0.0004 Å
b	7.7616 ± 0.0003 Å
c	31.5448 ± 0.001 Å
α	86.116 ± 0.003°
β	83.893 ± 0.003°
γ	66.44 ± 0.004°
Cell volume	1705.55 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0681
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
225032 (current)	2019-11-08	cif/ Updating files of 7156949, 7156950 Original log message: Adding full bibliography for 7156949--7156950.cif.	7156950.cif
216674	2019-07-02	cif/ Adding structures of 7156949, 7156950 via cif-deposit CGI script.	7156950.cif