Information card for entry 4333918

Structure parameters

• Formula: C26 H17 Mo N5 S4
• Calculated formula: C26 H17 Mo N5 S4
• SMILES: [Mo]123456789(SC%10=C(S1)SC(=S)N%10C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]6[cH]7[cH]8[cH]91.C1(C=CC(C=C1)=C(C#N)C#N)=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: 7.5847 ± 0.0003 Å
• b: 12.8363 ± 0.0004 Å
• c: 13.397 ± 0.0005 Å
• α: 74.095 ± 0.002°
• β: 85.672 ± 0.002°
• γ: 86.179 ± 0.002°
• Cell volume: 1249.38 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No