Information card for entry 4068348

Structure parameters

• Formula: C51 H50 B Cl4 F16 O2 P2 Re
• Calculated formula: C51 H50 B Cl4 F16 O2 P2 Re
• SMILES: [Re]12345([C](#[C]1C[P+](c1ccccc1)(c1ccccc1)CCP(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(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-].ClCCl.ClCCl
• Title of publication: Quantitative Determination of the Regioselectivity of Nucleophilic Addition to η-Propargyl Rhenium Complexes and Direct Observation of an Equilibrium Between η-Propargyl Rhenium Complexes and Rhenacyclobutenes.
• Authors of publication: Casey, Charles P.; Boller, Timothy M.; Samec, Joseph S. M.; Reinert-Nash, John R
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 123 - 131
• a: 14.907 ± 0.002 Å
• b: 15.589 ± 0.003 Å
• c: 24.225 ± 0.005 Å
• α: 90°
• β: 91.723 ± 0.003°
• γ: 90°
• Cell volume: 5627 ± 1.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2227
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No