Information card for entry 4119028

Structure parameters

• Formula: C48 H27 B F24 N5 O3 Re
• Calculated formula: C48 H27 B F24 N5 O3 Re
• SMILES: [Re]1([n]2c(n(cc2)C)c2[n]1cccc2)([n]1cn(cc1)C)(C#[O])(C#[O])C#[O].[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
• Title of publication: Re-Mediated C-C Coupling of Pyridines and Imidazoles
• Authors of publication: Maialen Espinal de Viguri; Miguel A. Huertos; Julio Pérez; Lucía Riera; Irene Ara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20326 - 20329
• a: 17.072 ± 0.002 Å
• b: 15.982 ± 0.002 Å
• c: 18.311 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4996.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No