Information card for entry 4071808

Structure parameters

• Formula: C58 H35 B F24 I Mo O2 P
• Calculated formula: C58 H32 B F24 I Mo O2 P
• SMILES: [Mo]1234([I]C)(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Four-Electron-Donor Hemilabile η3-PPh3Ligand that Binds through a CC Bond Rather than an Agostic C−H Interaction, and Displacement of the CC by Methyl Iodide or Water
• Authors of publication: Cheng, Tan-Yun; Szalda, David J.; Hanson, Jonathan C.; Muckerman, James T.; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3785
• a: 12.421 ± 0.002 Å
• b: 13.151 ± 0.002 Å
• c: 18.319 ± 0.005 Å
• α: 96.53 ± 0.02°
• β: 96.34 ± 0.02°
• γ: 90.11 ± 0.02°
• Cell volume: 2954.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2345
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1981
• Weighted residual factors for significantly intense reflections: 0.1377
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No