Information card for entry 4089169

Structure parameters

• Formula: C20 H19 Mn N2 O2
• Calculated formula: C20 H19 Mn N2 O2
• SMILES: C(#[O])[Mn]12345(C#[O])=C6N(C=CN6c6c(cc(cc6C)C)C)C[c]61[cH]2[cH]3[cH]4[cH]56
• Title of publication: Half-Sandwich Manganese Complexes Bearing Cp Tethered N-Heterocyclic Carbene Ligands: Synthesis and Mechanistic Insights into the Catalytic Ketone Hydrosilylation
• Authors of publication: Valyaev, Dmitry A.; Wei, Duo; Elangovan, Saravanakumar; Cavailles, Matthieu; Dorcet, Vincent; Sortais, Jean-Baptiste; Darcel, Christophe; Lugan, Noël
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 24
• Pages of publication: 4090
• a: 9.2449 ± 0.0005 Å
• b: 15.184 ± 0.0009 Å
• c: 24.8996 ± 0.0015 Å
• α: 90°
• β: 94.524 ± 0.002°
• γ: 90°
• Cell volume: 3484.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0292
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No