Crystallography Open Database

Information card for entry 4115414

Preview

Coordinates	4115414.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(18-crown-6)K(OCHCH2)].1/2(C6H6)
Formula	C17 H30 K O7
Calculated formula	C17 H30 K O7
Title of publication	The First Crystalline Alkali Metal Salt of a Benzenoid Radical Anion without a Stabilizing Substituent and of a Related Dimer: X-ray Structures of the Toluene Radical Anion and of the Benzene Radical Anion Dimer Potassium-Crown Ether Salts
Authors of publication	Peter B. Hitchcock; Michael F. Lappert; Andrey V. Protchenko
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	189 - 190
a	26.6844 ± 0.0006 Å
b	8.5157 ± 0.0003 Å
c	22.0803 ± 0.0005 Å
α	90°
β	125.751 ± 0.002°
γ	90°
Cell volume	4072 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation probe	x-ray
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
178925 (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 4/11/54.	4115414.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115414.cif
68890	2012-11-23	cif/ Adding structures of 4115414 via cif-deposit CGI script.	4115414.cif