Crystallography Open Database

Information card for entry 4115413

Preview

Coordinates	4115413.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{K(18-crown6)}2(C12H12)]
Formula	C36 H60 K2 O12
Calculated formula	C36 H60 K2 O12
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	26.1009 ± 0.0008 Å
b	16.3832 ± 0.0007 Å
c	9.13 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3904.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0814
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
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.	4115413.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115413.cif
68889	2012-11-23	cif/ Adding structures of 4115413 via cif-deposit CGI script.	4115413.cif