Crystallography Open Database

Information card for entry 1559705

Preview

Coordinates	1559705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 F4 N5 S2
Calculated formula	C29 H21 F4 N5 S2
SMILES	C(#N)C(=Cc1cc2c([C@@H]([C@@]3(C(=C4C2=C(C(C4(F)F)(F)F)N2CCCC2)C=C(C=C(C#N)C#N)S3)CC)C)s1)C#N.C(#N)C(=Cc1cc2c([C@H]([C@]3(C(=C4C2=C(C(C4(F)F)(F)F)N2CCCC2)C=C(C=C(C#N)C#N)S3)CC)C)s1)C#N
Title of publication	Basic enemies of photochromism: irreversible transformation of fluorinated diarylethenes to polyenic enamines and enols.
Authors of publication	Sysoiev, Dmytro; Huhn, Thomas
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2020
Journal volume	19
Journal issue	11
Pages of publication	1511 - 1516
a	6.3781 ± 0.0016 Å
b	13.826 ± 0.004 Å
c	15.124 ± 0.004 Å
α	92.61 ± 0.02°
β	91.07 ± 0.02°
γ	96.54 ± 0.02°
Cell volume	1323.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1733
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
259566 (current)	2020-12-05	cif/ Adding structures of 1559704, 1559705, 1559706, 1559707, 1559708, 1559709 via cif-deposit CGI script.	1559705.cif