Information card for entry 4064633

Structure parameters

• Formula: C26 H40 Mo O P2
• Calculated formula: C26 H40 Mo O P2
• SMILES: C(#Cc1ccc(C)cc1)[Mo]1234(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Synthesis, Redox Chemistry, and Electronic Structure of the Alkynyl Cyclopentadienyl Molybdenum Complexes [Mo(C\τb CR)(CO)(L2)Cp′]n+(n= 0 or 1; R = Ph or C6H4-4-Me, L2= Ph2PCH2CH2PPh2or 2PMe3, Cp′ = Cp or Cp*)
• Authors of publication: Roberts (née Lancashire), Hannah N.; Brown, Neil J.; Edge, Ruth; Lewin, Ross; Collison, David; Low, Paul J.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 14
• Pages of publication: 3763
• a: 13.1792 ± 0.0004 Å
• b: 13.6485 ± 0.0004 Å
• c: 15.4833 ± 0.0004 Å
• α: 73.776 ± 0.003°
• β: 80.141 ± 0.003°
• γ: 82.039 ± 0.003°
• Cell volume: 2622.55 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No