Information card for entry 4518881

Structure parameters

• Chemical name: MnC30N2S4H32
• Formula: C30 H32 Mn N2 S4
• Calculated formula: C30 H32 Mn N2 S4
• Title of publication: Mechanistic Study of Metal‒Ligand Cooperativity in Mn(II)-Catalyzed Hydroborations: Hemilabile SNS Ligand Enables Metal Hydride-Free Reaction Pathway
• Authors of publication: Elsby, Matthew R.; Son, Mina; Oh, Changjin; Martin, Jessica; Baik, Mu-Hyun; Baker, R. Tom
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9043 - 9051
• a: 11.3144 ± 0.0019 Å
• b: 11.4859 ± 0.0018 Å
• c: 12.22 ± 0.002 Å
• α: 88.259 ± 0.005°
• β: 81.481 ± 0.005°
• γ: 65.401 ± 0.004°
• Cell volume: 1427.1 ± 0.4 ų
• Cell temperature: 203.65 K
• Ambient diffraction temperature: 203.65 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No