Information card for entry 4109743

Structure parameters

• Formula: C22 H16 Cl Mn N4 O7
• Calculated formula: C22 H16 Cl Mn N4 O7
• SMILES: [Mn]1([n]2ccccc2c2cccc[n]12)(C#[O])(C#[O])(C#[O])[n]1ccn(c1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Base-Promoted Tautomerization of Imidazole Ligands to N-Heterocyclic Carbenes and Subsequent Transmetalation Reaction
• Authors of publication: Javier Ruiz; Bernabé F. Perandones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9298 - 9299
• a: 9.702 ± 0.002 Å
• b: 12.89 ± 0.003 Å
• c: 18.27 ± 0.004 Å
• α: 90°
• β: 92.647 ± 0.003°
• γ: 90°
• Cell volume: 2282.4 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No