Information card for entry 7134176

Structure parameters

• Formula: C21 H26 Br Mn N2 O3 S
• Calculated formula: C21 H26 Br Mn N2 O3 S
• Title of publication: Thioether-NHC bidentate manganese complexes as efficient phosphine-free catalysts for hydrogenation at room temperature.
• Authors of publication: Hruzd, Mariia; Kleynemeyer, Sabrina L.; Michon, Christophe; Bastin, Stéphanie; Pollet, Eric; Ritleng, Vincent; Sortais, Jean-Baptiste
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 14
• Pages of publication: 2969 - 2972
• a: 15.7798 ± 0.0007 Å
• b: 8.0924 ± 0.0003 Å
• c: 18.2707 ± 0.0008 Å
• α: 90°
• β: 101.904 ± 0.002°
• γ: 90°
• Cell volume: 2282.93 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No