Crystallography Open Database

Information card for entry 7111210

Preview

Coordinates	7111210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 F6 O2 Sb
Calculated formula	C16 H21 F6 O2 Sb
SMILES	C1(=O)C(=C2C(C3CCC2CC3)=[OH+])C2CCC1CC2.[F-][Sb](F)(F)(F)(F)F
Title of publication	The stable radical cation of thiophene annelated with bicyclo[2.2.2]octene and its reaction with triplet oxygen to give a protonated cation of 2-butene-1,4-dione derivative
Authors of publication	Wakamiya, Atsushi; Nishinaga, Tohru; Komatsu, Koichi
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	11
Pages of publication	1192
a	7.2353 ± 0.0005 Å
b	14.7165 ± 0.0011 Å
c	16.5155 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1758.5 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0216
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180226 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/12.	7111210.cif
96355	2014-01-29	cif/ Adding structures of 7111210 via cif-deposit CGI script.	7111210.cif