Crystallography Open Database

Information card for entry 7001194

Preview

Coordinates	7001194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H7 F6 N3 P S4
Calculated formula	C11 H7 F6 N3 P S4
SMILES	C1=CSC(=C2SC=C(/C=N/c3cnccn3)S2)S1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Coordination complexes with the redox active tetrathiafulvalene based imino-pyrazine ligand: syntheses, a radical cation salt, crystal structures and electrochemistry
Authors of publication	Cosquer, Goulven; Pointillart, Fabrice; Le Gal, Yann; Golhen, Stéphane; Cador, Olivier; Ouahab, Lahcène
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	18
Pages of publication	3495 - 3502
a	8.7948 ± 0.0006 Å
b	10.062 ± 0.0006 Å
c	11.1148 ± 0.001 Å
α	115.373 ± 0.004°
β	101.96 ± 0.004°
γ	98.581 ± 0.005°
Cell volume	837.3 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1304
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.2997
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
179708 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/11.	7001194.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001194.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001194.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001194.cif