Information card for entry 4071136

Structure parameters

• Formula: C14 H20 Mo S2
• Calculated formula: C14 H20 Mo S2
• SMILES: [cH]12[cH]3[Mo]4567892([cH]1[cH]4[cH]37)(SCC)([cH]1[cH]9[cH]8[cH]6[cH]51)SCC
• Title of publication: Degradation of a VX Analogue: First Organometallic Reagent To Promote Phosphonothioate Hydrolysis Through Selective P−S Bond Scission
• Authors of publication: Kuo, Louis Y.; Adint, Tyler T.; Akagi, Allison E.; Zakharov, Lev
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2560
• a: 13.271 ± 0.003 Å
• b: 6.9263 ± 0.0016 Å
• c: 15.256 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1402.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No