Crystallography Open Database

Information card for entry 4124890

Preview

Structure parameters

Formula	C16 H3 F20 I O2
Calculated formula	C16 H3 F20 I O2
SMILES	[I]12c3c(cccc3C(O1)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(O2)(C(F)(F)C(F)(F)F)C(F)(F)C(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	8.495 ± 0.005 Å
b	9.151 ± 0.005 Å
c	13.099 ± 0.007 Å
α	94.05 ± 0.006°
β	90.403 ± 0.006°
γ	90.57 ± 0.006°
Cell volume	1015.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0858
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.2446
Weighted residual factors for all reflections included in the refinement	0.2954
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124890.cif
175687	2016-02-04	cif/ Adding structures of 4124890, 4124891, 4124892, 4124893, 4124894, 4124895, 4124896 via cif-deposit CGI script.	4124890.cif