Information card for entry 4088630

Structure parameters

• Formula: C56 H120 B6 N2 P4
• Calculated formula: C56 H120 B6 N2 P4
• SMILES: [BH2]1[N]([BH2][N]1(CC[P]([BH3])(C1CCCCC1)C1CCCCC1)CC[P]([BH3])(C1CCCCC1)C1CCCCC1)(CC[P]([BH3])(C1CCCCC1)C1CCCCC1)CC[P]([BH3])(C1CCCCC1)C1CCCCC1
• Title of publication: Selective Hydrogenation of Amides to Amines and Alcohols Catalyzed by Improved Iron Pincer Complexes
• Authors of publication: Schneck, Felix; Assmann, Maik; Balmer, Markus; Harms, Klaus; Langer, Robert
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1931
• a: 31.699 ± 0.0019 Å
• b: 11.9893 ± 0.0007 Å
• c: 17.2979 ± 0.001 Å
• α: 90°
• β: 105.538 ± 0.003°
• γ: 90°
• Cell volume: 6333.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No