Crystallography Open Database

Information card for entry 4109232

Preview

Coordinates	4109232.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PhTZ Car * H2O
Chemical name	Phenothiazolium dodecamethylcarboranate hydrate
Formula	C25 H47 B11 N O S
Calculated formula	C25 H47 B11 N O S
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	9.1694 ± 0.0012 Å
b	19.703 ± 0.003 Å
c	17.61 ± 0.003 Å
α	90°
β	100.382 ± 0.013°
γ	90°
Cell volume	3129.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1974
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
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.	4109232.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109232.cif
57987	2012-05-23	cif/ Adding structures of 4109232 via cif-deposit CGI script.	4109232.cif