Information card for entry 7134177

Structure parameters

• Formula: C21 H18 Br Mn N2 O3 S en lv so t
• Calculated formula: C21 H18 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: 8.1743 ± 0.0009 Å
• b: 10.9691 ± 0.0011 Å
• c: 12.8226 ± 0.0014 Å
• α: 91.696 ± 0.003°
• β: 100.136 ± 0.003°
• γ: 91.504 ± 0.003°
• Cell volume: 1130.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 11
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No