Information card for entry 7010565

Structure parameters

• Formula: C30 H36 Mo S2
• Calculated formula: C30 H36 Mo S2
• SMILES: S(c1ccccc1)[Mo]12345678(Sc9ccccc9)([c]9([cH]1[cH]3[cH]5[cH]79)C(C)(C)C)[c]1([cH]2[cH]4[cH]6[cH]81)C(C)(C)C
• Title of publication: The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts
• Authors of publication: Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1732
• a: 21.214 ± 0.007 Å
• b: 7.089 ± 0.001 Å
• c: 18.633 ± 0.003 Å
• α: 90°
• β: 102.45 ± 0.02°
• γ: 90°
• Cell volume: 2736.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No