Crystallography Open Database

Information card for entry 1559625

Preview

Coordinates	1559625.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
SMILES	s1c(C(=O)N[C@H](C)c2ccccc2)cc(c1C)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(sc(c1)C(=O)N[C@H](C)c1ccccc1)C
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	12.1462 ± 0.0004 Å
b	14.4267 ± 0.0005 Å
c	37.4462 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6561.7 ± 0.4 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.4246 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	1559625.cif