Crystallography Open Database

Information card for entry 4109228

Preview

Coordinates	4109228.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(benzo-15-crown-5)2 K] (DDQ)3, (CH2Cl2)x
Chemical name	Bis(benzo-15-crown-5) potassium dichlorodicyanobenzoquinonide, dichloromethane solvate
Formula	C56 H48 Cl14 K N6 O16
Calculated formula	C56 H48 Cl14 K N6 O16
Title of publication	Continuum of Outer- and Inner-Sphere Mechanisms for Organic Electron Transfer. Steric Modulation of the Precursor Complex in Paramagnetic (Ion-Radical) Self-Exchanges
Authors of publication	Sergiy V. Rosokha; Jay K. Kochi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3683 - 3697
a	13.1118 ± 0.0015 Å
b	16.378 ± 0.002 Å
c	18.01 ± 0.002 Å
α	99.396 ± 0.002°
β	110.047 ± 0.003°
γ	102.147 ± 0.003°
Cell volume	3433.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2073
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109228.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109228.cif
57983	2012-05-23	cif/ Adding structures of 4109228 via cif-deposit CGI script.	4109228.cif