Information card for entry 4075938

Structure parameters

• Common name: (3+)
• Formula: C46.71 H45.41 F6 Mo4 O6.9 S10
• Calculated formula: C46.706 H45.412 F6 Mo4 O6.902 S10
• SMILES: [Mo]12345678([Mo]9%10%11%12%13%14([S]1C[S]29)([S]3C(=C([S]4%10)c1ccccc1)C1=C([S]2[Mo]349%10%15%16%17([Mo]%18%19%20%21%222([S]13)([S]4C[S]9%18)[cH]1[cH]%19[cH]%20[cH]%21[c]%221C)[cH]1[cH]%10[cH]%15[cH]%16[c]%171C)c1ccccc1)[cH]1[c]%14([cH]%13[cH]%12[cH]%111)C)[cH]1[cH]5[cH]6[cH]7[c]81C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C
• Title of publication: Reactions of Sulfido-Bridged Molybdenum Dimers with Diynes as a Route to Multinuclear Dithiolene Complexes
• Authors of publication: Newell, Rachel; Ohman, Claire; Rakowski DuBois, M.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4406
• a: 10.4965 ± 0.0005 Å
• b: 15.1664 ± 0.0006 Å
• c: 18.0759 ± 0.0008 Å
• α: 76.501 ± 0.001°
• β: 78.356 ± 0.001°
• γ: 80.059 ± 0.001°
• Cell volume: 2716.6 ± 0.2 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No