Information card for entry 4135160

Structure parameters

• Formula: C30 H50 Cl N3 O2 P2 Zn
• Calculated formula: C30 H50 Cl N3 O2 P2 Zn
• SMILES: [Zn]1([P](Cc2[n]1c(ccc2)C[P](C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Nc1ccc(N(=O)=O)cc1Cl)C
• Title of publication: Metal-Ligand Cooperation Facilitates Bond Activation and Catalytic Hydrogenation with Zinc Pincer Complexes.
• Authors of publication: Rauch, Michael; Kar, Sayan; Kumar, Amit; Avram, Liat; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 19.5996 ± 0.0002 Å
• b: 7.7111 ± 0.0001 Å
• c: 23.492 ± 0.0003 Å
• α: 90°
• β: 105.151 ± 0.001°
• γ: 90°
• Cell volume: 3427.04 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No