Information card for entry 4116675

Structure parameters

• Formula: C22 H35 B F4 O2 P Re
• Calculated formula: C22 H35 B F4 O2 P Re
• SMILES: [Re]12345(CC(=C1C(C)(C)C)[P+](C)(C)C)(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: Kinetic Addition of Nucleophiles to η3-Propargyl Rhenium Complexes Occurs at the Central Carbon to Produce Rhenacyclobutenes
• Authors of publication: Charles P. Casey; John R. Nash; Chae S. Yi; Anthony D. Selmeczy; Steven Chung; Douglas R. Powell; Randy K. Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 722 - 733
• a: 25.6741 ± 0.0002 Å
• b: 11.996 ± 0.0003 Å
• c: 16.6122 ± 0.0003 Å
• α: 90°
• β: 101.218 ± 0.002°
• γ: 90°
• Cell volume: 5018.58 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.0777
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No