Crystallography Open Database

Information card for entry 4350627

Preview

Coordinates	4350627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N O0.5 S4
Calculated formula	C16 H15 N O0.5 S4
SMILES	S1C(=C(SC1=C1SC(=C(S1)/C=C/c1ccncc1)C)C)C.O
Title of publication	Co(II)-Co(II) paddlewheel complex with a redox-active ligand derived from TTF.
Authors of publication	Benbellat, Noura; Gavrilenko, Konstantin S.; Le Gal, Yann; Cador, Olivier; Golhen, Stéphane; Gouasmia, Abdelkrim; Fabre, Jean-Marc; Ouahab, Lahcène
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10440 - 10442
a	13.9701 ± 0.0004 Å
b	5.9781 ± 0.0002 Å
c	20.6898 ± 0.0006 Å
α	90°
β	99.708 ± 0.002°
γ	90°
Cell volume	1703.16 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
239970 (current)	2019-11-25	cif/ Adding structures of 4350625, 4350626, 4350627 via cif-deposit CGI script.	4350627.cif