Information card for entry 4515580

Structure parameters

• Formula: C19 H35 Cl2 Mn N P2
• Calculated formula: C19 H35 Cl2 Mn N P2
• SMILES: c12cccc3C[P](C(C)C)(C(C)C)[Mn](Cl)(Cl)([n]23)[P](C1)(C(C)C)C(C)C
• Title of publication: Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex
• Authors of publication: Brzozowska, Aleksandra; Azofra, Luis Miguel; Zubar, Viktoriia; Atodiresei, Iuliana; Cavallo, Luigi; Rueping, Magnus; El-Sepelgy, Osama
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 4103
• a: 12.4393 ± 0.0009 Å
• b: 11.9755 ± 0.0008 Å
• c: 15.9077 ± 0.0011 Å
• α: 90°
• β: 91.637 ± 0.002°
• γ: 90°
• Cell volume: 2368.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No