Crystallography Open Database

Information card for entry 1559626

Preview

Coordinates	1559626.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
Formula	C33 H28 F6 N2 O2 S2
Calculated formula	C33 H28 F6 N2 O2 S2
Title of publication	Photoinduced swing of a diarylethene thin broad sword shaped crystal: a study on the detailed mechanism
Authors of publication	Fujimoto, Ayako; Fujinaga, Noriko; Nishimura, Ryo; Hatano, Eri; Kono, Luna; Nagai, Akira; Sekine, Akiko; Hattori, Yohei; Kojima, Yuko; Yasuda, Nobuhiro; Morimoto, Masakazu; Yokojima, Satoshi; Nakamura, Shinichiro; Feringa, Ben L.; Uchida, Kingo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	45
Pages of publication	12307 - 12315
a	12.3769 ± 0.0005 Å
b	14.622 ± 0.0006 Å
c	19.3798 ± 0.0008 Å
α	90°
β	106.751 ± 0.007°
γ	90°
Cell volume	3358.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.4146 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259338 (current)	2020-11-30	cif/ Adding structures of 1559620, 1559621, 1559622, 1559623, 1559624, 1559625, 1559626, 1559627, 1559628, 1559629, 1559630, 1559631, 1559632, 1559633, 1559634 via cif-deposit CGI script.	1559626.cif