Information card for entry 4116900

Structure parameters

• Formula: C26 H26 B F4 O2 Re
• Calculated formula: C26 H26 B F4 O2 Re
• SMILES: [Re]12345(=C(C1c1ccccc1)c1ccccc1)(C#[O])(C#[O])[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Protonation of Rhenium Alkyne Complexes Produces η3-Allyl Rhenium Complexes via Observable 1-Metallacyclopropene Intermediates
• Authors of publication: Charles P. Casey; John T. Brady; Timothy M. Boller; Frank Weinhold; Randy K. Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 12500 - 12511
• a: 15.1677 ± 0.0003 Å
• b: 11.5677 ± 0.0003 Å
• c: 14.4477 ± 0.0003 Å
• α: 90°
• β: 101.055 ± 0.002°
• γ: 90°
• Cell volume: 2487.89 ± 0.1 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.0705
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No