Information card for entry 4333923

Structure parameters

• Formula: C26 H13 F4 Mo N5 S4
• Calculated formula: C26 H13 F4 Mo N5 S4
• SMILES: [Mo]123456789(SC%10SC(=S)N(C=%10S1)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61.N#CC(C#N)=C1C(F)=C(F)C(C(F)=C1F)=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: 17.0484 ± 0.0011 Å
• b: 25.4809 ± 0.0016 Å
• c: 13.8577 ± 0.0007 Å
• α: 90°
• β: 118.125 ± 0.002°
• γ: 90°
• Cell volume: 5309.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No