Information card for entry 4514101

Structure parameters

• Formula: C21 H39 Cl2 Co N P2
• Calculated formula: C21 H39 Cl2 Co N P2
• SMILES: [Co]12(Cl)(Cl)[P](CC[NH]2Cc2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Selective N-Formylation of Amines with H2 and CO2 Catalyzed by Cobalt Pincer Complexes
• Authors of publication: Daw, Prosenjit; Chakraborty, Subrata; Leitus, Gregory; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2500
• a: 8.2698 ± 0.0007 Å
• b: 10.9458 ± 0.0009 Å
• c: 14.8705 ± 0.0015 Å
• α: 98.19 ± 0.006°
• β: 90.641 ± 0.003°
• γ: 110.333 ± 0.003°
• Cell volume: 1246.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No