Crystallography Open Database

Information card for entry 4333919

Preview

Coordinates	4333919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 Mo N5 S2 Se2
Calculated formula	C26 H17 Mo N5 S2 Se2
SMILES	[Mo]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)([cH]1[cH]8[cH]7[cH]6[cH]51)[Se]C1SC(=S)N(C=1[Se]9)C.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N
Title of publication	Variable Magnetic Interactions between S = 1/2 Cation Radical Salts of Functionalizable Electron-Rich Dithiolene and Diselenolene Cp2Mo Complexes
Authors of publication	Talia Bsaibess; Michel Guerro; Yann Le Gal; Daad Sarraf; Nathalie Bellec; Marc Fourmigué; Frédéric Barrière; Vincent Dorcet; Thierry Guizouarn; Thierry Roisnel; Dominique Lorcy
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2162 - 2173
a	7.6898 ± 0.0002 Å
b	12.7868 ± 0.0004 Å
c	13.3717 ± 0.0004 Å
α	73.896 ± 0.001°
β	84.307 ± 0.001°
γ	86.008 ± 0.001°
Cell volume	1255.77 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.039
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333919.cif
99728	2014-02-03	cif/ Adding structures of 4333919 via cif-deposit CGI script.	4333919.cif