Information card for entry 4303305

Structure parameters

• Formula: C29 H32 Mo2 O13 S6
• Calculated formula: C29 H32 Mo2 O13 S6
• SMILES: [Mo]1234567(SC(=C([S]1[Mo]189%10%11([S]3C(C(=O)OC)=C(S2)C(=O)OC)(SC(C(=O)OC)=C(S1)C(=O)OC)[cH]1[cH]%11[cH]%10[cH]9[cH]81)C(=O)OC)C(=O)OC)[cH]1[cH]4[cH]5[cH]6[cH]71.CO
• Title of publication: Sequential Construction of One, Two, or Three Dithiolene Ligands from Alkynes and Sulfur in Dinuclear Cyclopentadienyl Molybdenum Complexes
• Authors of publication: Harry Adams; Matthew N. Bancroft; Michael J. Morris; Andrea E. Riddiough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9557 - 9566
• a: 13.8568 ± 0.0011 Å
• b: 12.6101 ± 0.001 Å
• c: 21.3874 ± 0.0018 Å
• α: 90°
• β: 97.201 ± 0.002°
• γ: 90°
• Cell volume: 3707.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No