Information card for entry 7027399

Structure parameters

• Formula: C46 H35 I2 Mo O7 P2
• Calculated formula: C46 H38 I2 Mo O7 P2
• SMILES: [Mo]1(I)(I)(C(=C1c1ccccc1)C)(C#[O])([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)[P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Synthesis, molecular structures, fluxional properties and catalytic activity of a series of alkyne complexes of molybdenum(II) and tungsten(II) containing phosphite donor ligands
• Authors of publication: Baker, Paul K.; Drew, Michael G. B.; Evans, Deborah S.; Johans, Archie W.; Meehan, Margaret M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2541
• a: 18.08 ± 0.02 Å
• b: 11.581 ± 0.017 Å
• c: 23.65 ± 0.03 Å
• α: 90°
• β: 112.475 ± 0.01°
• γ: 90°
• Cell volume: 4576 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1771
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No