Crystallography Open Database

Information card for entry 4115412

Preview

Coordinates	4115412.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[K(18-crown-6)(toluene)]
Formula	C19 H32 K O6
Calculated formula	C19 H32 K O6
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	19.7525 ± 0.0011 Å
b	9.8664 ± 0.0006 Å
c	10.9577 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2135.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4115412.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115412.cif
68888	2012-11-23	cif/ Adding structures of 4115412 via cif-deposit CGI script.	4115412.cif