Information card for entry 4307686

Structure parameters

• Formula: C50 H27 B F24 N3 O4 Re
• Calculated formula: C50 H27 B F24 N3 O4 Re
• SMILES: [Re]1([n]2cccc3ccc4ccc[n]1c4c23)([N](=C(C)C)O)(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: Synthesis, Structure, and Reactivity of Mononuclear Re(I) Oximato Complexes
• Authors of publication: Luciano Cuesta; Miguel A. Huertos; Dolores Morales; Julio Pérez; Lucía Riera; Víctor Riera; Daniel Miguel; Amador Menéndez-Velázquez; Santiago García-Granda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2836 - 2845
• a: 20.177 ± 0.005 Å
• b: 13.77 ± 0.003 Å
• c: 20.177 ± 0.005 Å
• α: 90°
• β: 111.696 ± 0.003°
• γ: 90°
• Cell volume: 5209 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No