Information card for entry 4333917

Structure parameters

• Formula: C15 H15 Mo N S2 Se2
• Calculated formula: C15 H15 Mo N 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
• 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: 6.8982 ± 0.0003 Å
• b: 11.104 ± 0.0005 Å
• c: 11.2821 ± 0.0005 Å
• α: 98.754 ± 0.002°
• β: 107.099 ± 0.002°
• γ: 96.239 ± 0.002°
• Cell volume: 805.52 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No