Crystallography Open Database

Information card for entry 7156690

Preview

Coordinates	7156690.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-dimethyl-4,5-bis(2-methyl-5-(4-vinylphenyl)thiophen-3-yl)-1H-imidazol-3-ium hexafluorophosphate
Formula	C31.25 H29.5 Cl0.5 F6 N2 P S2
Calculated formula	C31.25 H29.5 Cl0.5 F6 N2 P S2
Title of publication	Design, synthesis and study of a photochromic α,ω-diene: toward new classes of photoswitchable polymers.
Authors of publication	Joo, Wontae; Bielawski, Christopher W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	9
Pages of publication	2486 - 2491
a	39.9997 ± 0.0016 Å
b	39.9997 ± 0.0016 Å
c	7.8237 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	12517.7 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225220 (current)	2019-11-08	cif/ Updating files of 7156690 Original log message: Adding full bibliography for 7156690.cif.	7156690.cif
213635	2019-02-14	cif/ Adding structures of 7156690 via cif-deposit CGI script.	7156690.cif