Information card for entry 1567900

Structure parameters

• Formula: C16 H21 Br Mn N4 O2 P
• Calculated formula: C16 H21 Br Mn N4 O2 P
• SMILES: Br[Mn]12([P](Nc3[n]1c(n1[n]2ccc1)ccc3)(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Room temperature chemoselective hydrogenation of C=C, C=O and C=N bonds by well-defined mixed donor Mn(I) pincer catalyst
• Authors of publication: Shabade, Anand B.; Sharma, Dipesh M.; Bajpai, Priyam; Gonnade, Rajesh G.; Vanka, Kumar; Punji, Benudhar
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.1016 ± 0.0005 Å
• b: 14.4759 ± 0.0006 Å
• c: 28.6257 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3771.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No