Information card for entry 4108488

Structure parameters

• Formula: C23 H25 N6 O3 Re
• Calculated formula: C23 H25 N6 O3 Re
• SMILES: [Re]1([n]2cn(cc2)C)([n]2c(n(C)cc2)C=N1=C/C=N/c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
• 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: 13.4701 ± 0.0002 Å
• b: 11.7958 ± 0.0002 Å
• c: 17.5998 ± 0.0005 Å
• α: 90°
• β: 120.652 ± 0.001°
• γ: 90°
• Cell volume: 2405.72 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No