Information card for entry 4514345

Structure parameters

• Common name: jonnk09
• Formula: C59 H96 Mn N O4 P2
• Calculated formula: C59 H96 Mn N O4 P2
• 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: 12.513 ± 0.002 Å
• b: 17.266 ± 0.003 Å
• c: 12.709 ± 0.002 Å
• α: 90°
• β: 107.182 ± 0.003°
• γ: 90°
• Cell volume: 2623.2 ± 0.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No