Information card for entry 4069115

Structure parameters

• Formula: C51 H38 Al2 Cl F72 Mo2 N2 Na O11 S4
• Calculated formula: C51 H38 Al2 Cl F72 Mo2 N2 Na O11 S4
• SMILES: CC[S]1CC[NH]2CC[S](CC)[Mo]312(C#[O])C(=O)[Mo]12([Cl]3)([NH](CC[S]1CC)CC[S]2CC)C#[O].O([Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.FC(F)(F)C(O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+].[Na+]
• Title of publication: Bis(alkylthioethyl)amine Complexes of Molybdenum
• Authors of publication: Downing, Stephen P.; Hanton, Martin J.; Slawin, Alexandra M. Z.; Tooze, Robert P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2417
• a: 16.335 ± 0.003 Å
• b: 24.944 ± 0.005 Å
• c: 11.876 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4839 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.2614
• Residual factor for significantly intense reflections: 0.1992
• Weighted residual factors for significantly intense reflections: 0.4709
• Weighted residual factors for all reflections included in the refinement: 0.5096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.524
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No