Information card for entry 4063472

Structure parameters

• Formula: C40 H44 B Cl Mo2 S4
• Calculated formula: C40 H44 B Cl Mo2 S4
• SMILES: C[S]1[Mo]2345678([cH]9[cH]5[cH]4[cH]3[cH]29)[Cl][Mo]234518([cH]1[cH]2[cH]3[cH]4[cH]51)([S]6C)[S]1CC[S]7CC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Carbon‒Sulfur and Carbon‒Halogen Bond Cleavage of Acyclic or Cyclic Thioethers, Thiophenes, and Dihaloalkanes with the Trithiolato-Bridged Cation [Mo2Cp2(μ-SMe)3(MeCN)2]+
• Authors of publication: Ojo, Wilfried-Solo; Pétillon, François Y.; Schollhammer, P.; Talarmin, Jean
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 448 - 462
• a: 9.4536 ± 0.0005 Å
• b: 30.7462 ± 0.0012 Å
• c: 12.7894 ± 0.0006 Å
• α: 90°
• β: 90.258 ± 0.004°
• γ: 90°
• Cell volume: 3717.4 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No