Crystallography Open Database

Information card for entry 4115390

Preview

Coordinates	4115390.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	protonated 2-butene-1,4-dione
Formula	C17 H23 Cl8 O2 Sb
Calculated formula	C17 H23 Cl8 O2 Sb
Title of publication	1,2-Dithiin Annelated with Bicyclo[2.2.2]octene Frameworks. One-Electron and Two-Electron Oxidations and Formation of a Novel 2,3,5,6-Tetrathiabicyclo[2.2.2]oct-7-ene Radical Cation with Remarkable Stability Owing to a Strong Transannular Interaction
Authors of publication	Atsushi Wakamiya; Tohru Nishinaga; Koichi Komatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15038 - 15050
a	12.97 ± 0.002 Å
b	13.3437 ± 0.0019 Å
c	14.041 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2430 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178924 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/53.	4115390.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115390.cif
68857	2012-11-21	cif/ Adding structures of 4115390 via cif-deposit CGI script.	4115390.cif