Information card for entry 7717099

Structure parameters

• Formula: C31 H28 Br D6 Mn O4 P2 Si
• Calculated formula: C31 H28 Br D6 Mn O4 P2 Si
• Title of publication: Manganese 2-phosphinophosphinine precatalysts for methanol/ethanol upgrading to isobutanol.
• Authors of publication: Ward, Daniel J.; Marseglia, Margot; Saccomando, Daniel J.; Walker, Gary; Mansell, Stephen M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 40
• Pages of publication: 16598 - 16609
• a: 10.7367 ± 0.0002 Å
• b: 11.603 ± 0.0002 Å
• c: 13.8932 ± 0.0003 Å
• α: 69.511 ± 0.001°
• β: 83.775 ± 0.001°
• γ: 80.424 ± 0.001°
• Cell volume: 1596.34 ± 0.05 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No