Information card for entry 4073908

Structure parameters

• Formula: C23 H16 Cl F2 Mn N4 O7
• Calculated formula: C23 H16 Cl F2 Mn N4 O7
• SMILES: C1(N(C(=CN1)C)c1c(cccc1F)F)=[Mn]1(C#[O])(C#[O])(C#[O])[n]2ccccc2c2cccc[n]12.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis of N-Heterocyclic Carbene Complexes of Manganese(I) by Coupling Isocyanide Ligands with Propargylamines and Propargylic Alcohols§
• Authors of publication: Ruiz, Javier; Perandones, Bernabé F.; García, Gabriel; Mosquera, Marta E. G.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5687
• a: 10.9964 ± 0.0013 Å
• b: 17.422 ± 0.003 Å
• c: 13.675 ± 0.0015 Å
• α: 90°
• β: 104.356 ± 0.011°
• γ: 90°
• Cell volume: 2538 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No