Crystallography Open Database

Information card for entry 1564227

Preview

Coordinates	1564227.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,7,8,8,9,9-Hexafluoro-3a,3b-dimethyl-2,5-bis(3-trimethylsilylphenyl)-3b,7,8,9-tetrahydro-3aH-3,4-dithia -triindene
Formula	C33 H34 F6 S2 Si2
Calculated formula	C33 H34 F6 S2 Si2
Title of publication	Molecular crystalline capsules that release their contents by light
Authors of publication	Nagai, Akira; Nishimura, Ryo; Hattori, Yohei; Hatano, Eri; Fujimoto, Ayako; Morimoto, Masakazu; Yasuda, Nobuhiro; Kamada, Kenji; Sotome, Hikaru; Miyasaka, Hiroshi; Yokojima, Satoshi; Nakamura, Shinichiro; Uchida, Kingo
Journal of publication	Chemical Science
Year of publication	2021
a	6.7829 ± 0.0002 Å
b	24.0037 ± 0.0009 Å
c	20.7451 ± 0.0008 Å
α	90°
β	96.5736 ± 0.0013°
γ	90°
Cell volume	3355.4 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267707 (current)	2021-07-23	cif/ Adding structures of 1564223, 1564224, 1564225, 1564226, 1564227, 1564228, 1564229, 1564230, 1564231, 1564232 via cif-deposit CGI script.	1564227.cif