Information card for entry 4333919

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 ų
• 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 Fobs: No