Information card for entry 7129115

Structure parameters

• Formula: C21 H33 Br2 Mn N4 O P
• Calculated formula: C21 H33 Br2 Mn N4 O P
• SMILES: Br[Mn]12(Br)[P](Nc3[n]1c(ccc3)c1[n]2cccc1)(C(C)(C)C)C(C)(C)C.O=CN(C)C
• Title of publication: Efficient and chemoselective hydrogenation of aldehydes catalyzed by a well-defined PN3 -pincer manganese (II) catalyst precursor: an application in furfural conversion
• Authors of publication: Huang, Kuo-Wei; Gholap, Sandeep S.; Al-Dakhil, Abdullah; Chakraborty, Priyanka; Li, Huaifeng; Dutta, Indranil; Das, Pradip
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.8591 ± 0.0013 Å
• b: 10.2949 ± 0.0015 Å
• c: 14.571 ± 0.002 Å
• α: 96.607 ± 0.005°
• β: 97.226 ± 0.005°
• γ: 94.321 ± 0.005°
• Cell volume: 1304.2 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No