Information card for entry 4078662

Structure parameters

• Formula: C12 H16 Mo S2
• Calculated formula: C12 H16 Mo S2
• SMILES: [Mo]12345678(SC)(SC)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Phosphonothioate Hydrolysis Turnover by Cp2MoCl2and Silver Nanoparticles
• Authors of publication: Kuo, Louis Y.; Bentley, Anne K.; Shari’ati, Yusef A.; Smith, Curtis P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5294
• a: 7.0401 ± 0.0008 Å
• b: 13.2467 ± 0.0016 Å
• c: 12.9711 ± 0.0015 Å
• α: 90°
• β: 91.223 ± 0.002°
• γ: 90°
• Cell volume: 1209.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No