Information card for entry 4108487

Structure parameters

• Formula: C57 H42 B Cl4 F24 N6 O3 Re
• Calculated formula: C57 H42 B Cl4 F24 N6 O3 Re
• SMILES: [Re]1([n]2c(n(cc2)C)C=[N]1C=CNc1c(cc(cc1C)C)C)([n]1ccn(c1)C)(C#[O])(C#[O])C#[O].ClCCl.ClCCl.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: From N-Alkylimidazole Ligands at a Rhenium Center: Ring Opening or Formation of NHC Complexes
• Authors of publication: Miguel A. Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13530 - 13531
• a: 11.9986 ± 0.0002 Å
• b: 14.6415 ± 0.0002 Å
• c: 21.3109 ± 0.00029 Å
• α: 72.274 ± 0.0009°
• β: 89.6955 ± 0.0009°
• γ: 66.9111 ± 0.0009°
• Cell volume: 3252.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No