Information card for entry 7716099

Structure parameters

• Formula: C12 H12 Mo S2
• Calculated formula: C12 H12 Mo S2
• SMILES: [Mo]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]8[cH]7[cH]6[cH]51)SC=CS9
• Title of publication: Radical and diradical states of bis(molybdenocene dithiolene) complexes.
• Authors of publication: Youssef, Khalil; Poidevin, Corentin; Vacher, Antoine; Fihey, Arnaud; Le Gal, Yann; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9763 - 9776
• a: 11.3393 ± 0.0011 Å
• b: 7.7186 ± 0.0007 Å
• c: 13.8396 ± 0.0013 Å
• α: 90°
• β: 114.361 ± 0.003°
• γ: 90°
• Cell volume: 1103.44 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No