Information card for entry 4071809

Structure parameters

• Formula: C64 H42 B F24 Mo O3 P
• Calculated formula: C64 H40 B F24 Mo O3 P
• SMILES: [Mo]1234(C#[O])([OH2])(C#[O])([P](c5ccccc5)(c5ccccc5)c5ccccc5)[cH]5[cH]1[cH]2[cH]3[cH]45.[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.Cc1ccccc1
• 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: 13.792 ± 0.004 Å
• b: 15.032 ± 0.006 Å
• c: 16.414 ± 0.007 Å
• α: 69.08 ± 0.02°
• β: 72.55 ± 0.01°
• γ: 82.62 ± 0.02°
• Cell volume: 3031 ± 2 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections: 0.2409
• Weighted residual factors for significantly intense reflections: 0.2088
• Goodness-of-fit parameter for all reflections: 1.112
• Goodness-of-fit parameter for significantly intense reflections: 1.174
• Diffraction radiation wavelength: 1.008 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No