Information card for entry 4123856

Structure parameters

• Formula: C22 H34 Cl2 Co F3 N5 P2
• Calculated formula: C22 H34 Cl2 Co F3 N5 P2
• SMILES: c12[n]3c(N[P](C(C)C)(C(C)C)[Co]3([P](C(C)C)(C(C)C)N1)(Cl)Cl)nc(c1ccc(cc1)C(F)(F)F)n2
• Title of publication: A Highly Active and Easily Accessible Cobalt Catalyst for Selective Hydrogenation of C═O Bonds.
• Authors of publication: Rösler, Sina; Obenauf, Johannes; Kempe, Rhett
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 7998 - 8001
• a: 9.6882 ± 0.0003 Å
• b: 13.0841 ± 0.0003 Å
• c: 21.5222 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.18 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No