Crystallography Open Database

Information card for entry 4124896

Preview

Coordinates	4124896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H3 F20 O2 Se
Calculated formula	C16 H3 F20 O2 Se
SMILES	[Se]12c3c(cccc3C(O2)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)C(O1)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F
Title of publication	Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries.
Authors of publication	Imada, Yasuyuki; Nakano, Hideyuki; Furukawa, Ko; Kishi, Ryohei; Nakano, Masayoshi; Maruyama, Hitoshi; Nakamoto, Masaaki; Sekiguchi, Akira; Ogawa, Masahiro; Ohta, Toshiaki; Yamamoto, Yohsuke
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	2
Pages of publication	479 - 482
a	11.7263 ± 0.001 Å
b	11.8526 ± 0.001 Å
c	15.8755 ± 0.0013 Å
α	90°
β	105.809 ± 0.001°
γ	90°
Cell volume	2123 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
175687 (current)	2016-02-04	cif/ Adding structures of 4124890, 4124891, 4124892, 4124893, 4124894, 4124895, 4124896 via cif-deposit CGI script.	4124896.cif