Information card for entry 4064627

Structure parameters

• Formula: C45 H44 Mo O P2
• Calculated formula: C45 H44 Mo O P2
• SMILES: C(#Cc1ccccc1)[Mo]12345([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)(C#[O])[P](c1ccccc1)(c1ccccc1)CC[P]5(c1ccccc1)c1ccccc1
• 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: 9.9199 ± 0.0003 Å
• b: 21.3484 ± 0.0007 Å
• c: 17.4064 ± 0.0006 Å
• α: 90°
• β: 102.17 ± 0.004°
• γ: 90°
• Cell volume: 3603.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No