Information card for entry 4514346

Structure parameters

• Common name: jonnk11
• Formula: C47.5 H72 Br Cl3 Mn N O2 P2
• Calculated formula: C47.5 H72 Br Cl3 Mn N O2 P2
• SMILES: [Br-].[Mn]12([P](CC[NH]2CC[P]1(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)(C#[O])C#[O].ClCCl.ClCCl
• Title of publication: Catalytic Upgrading of Ethanol to n-Butanol via Manganese-Mediated Guerbet Reaction
• Authors of publication: Kulkarni, Naveen V.; Brennessel, William W.; Jones, William D.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 997
• a: 16.074 ± 0.003 Å
• b: 19.166 ± 0.004 Å
• c: 16.17 ± 0.003 Å
• α: 90°
• β: 113.805 ± 0.004°
• γ: 90°
• Cell volume: 4557.8 ± 1.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No