Information card for entry 7714947

Structure parameters

• Formula: C19 H14 Br Cl3 Mn N3 O3
• Calculated formula: C19 H14 Br Cl3 Mn N3 O3
• SMILES: [Br-].C([Mn]12(C#[O])(C#[O])[n]3ccccc3C[NH]1c1cccc3c1[n]2ccc3)#[O].C(Cl)(Cl)Cl
• Title of publication: NNN manganese complex-catalyzed α-alkylation of methyl ketones using alcohols: an experimental and computational study.
• Authors of publication: Jalwal, Sachin; Regina, Anitta; Atreya, Vaishnavi; Paranjothy, Manikandan; Chakraborty, Subrata
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3236 - 3243
• a: 10.0855 ± 0.0009 Å
• b: 14.798 ± 0.0011 Å
• c: 16.4672 ± 0.0013 Å
• α: 101.388 ± 0.002°
• β: 106.123 ± 0.002°
• γ: 103.595 ± 0.002°
• Cell volume: 2202.1 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0666
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No