Information card for entry 4108485

Structure parameters

• Formula: C16 H18 F3 N6 O6 Re S
• Calculated formula: C16 H18 F3 N6 O6 Re S
• SMILES: [Re]([n]1ccn(C)c1)(C#[O])([n]1cn(cc1)C)(C#[O])(=C1N(C)C=CN1)C#[O].S(=O)(=O)([O-])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: 7.2555 ± 0.0002 Å
• b: 12.3527 ± 0.00029 Å
• c: 12.7001 ± 0.0004 Å
• α: 90.4425 ± 0.0019°
• β: 96.5903 ± 0.0014°
• γ: 91.4894 ± 0.0017°
• Cell volume: 1130.28 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No