Information card for entry 4333926

Structure parameters

• Formula: C27 H15 F4 Mo N5 S2 Se2
• Calculated formula: C27 H15 F4 Mo N5 S2 Se2
• SMILES: [Mo]123456789([Se]C%10SC(=S)N(C=%10[Se]1)CC)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.N#CC(C#N)=C1C(F)=C(F)C(C(=C1F)F)=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: 7.6315 ± 0.0002 Å
• b: 13.2522 ± 0.0004 Å
• c: 16.7904 ± 0.0005 Å
• α: 109.449 ± 0.001°
• β: 93.931 ± 0.001°
• γ: 105.315 ± 0.001°
• Cell volume: 1521.29 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No