Crystallography Open Database

Information card for entry 4108999

Preview

Coordinates	4108999.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTf+ Car-
Chemical name	Tetrathiafulvalenium Dodecamethylcarba-closo-dodecaboranate
Formula	C19 H40 B11 S4
Calculated formula	C19 H40 B11 S4
Title of publication	Molecular and Electronic Structures of the Long-Bonded π-Dimers of Tetrathiafulvalene Cation-Radical in Intermolecular Electron Transfer and in (Solid-State) Conductivity
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	828 - 838
a	9.1393 ± 0.0008 Å
b	13.3909 ± 0.0013 Å
c	12.5744 ± 0.001 Å
α	90°
β	109.609 ± 0.005°
γ	90°
Cell volume	1449.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0514
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178835 (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 4/10/89.	4108999.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108999.cif
57750	2012-05-21	cif/ Adding structures of 4108999 via cif-deposit CGI script.	4108999.cif