Information card for entry 4071807

Structure parameters

• Formula: C64 H40 B F24 Mo O2 P
• Calculated formula: C64 H32 B F24 Mo O2 P
• SMILES: [Mo]123456([P](c7ccccc7)(c7ccccc7)[C]71=[CH]6C=CC=C7)(C#[O])(C#[O])[cH]1[cH]5[cH]4[cH]3[cH]21.[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.c1ccccc1C
• 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: 15.371 ± 0.002 Å
• b: 24.095 ± 0.002 Å
• c: 17.319 ± 0.002 Å
• α: 90 ± 0.02°
• β: 106.67 ± 0.02°
• γ: 90 ± 0.03°
• Cell volume: 6144.8 ± 1.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections: 0.2097
• Weighted residual factors for significantly intense reflections: 0.1899
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 1.1 Å
• Diffraction radiation type: x-rays
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No