Information card for entry 4130053

Structure parameters

• Formula: C17 H18 Cl2 Co N2
• Calculated formula: C17 H18 Cl2 Co N2
• SMILES: [Co]1(Cl)(Cl)[N](=C(C)CC(=[N]1c1ccccc1)C)c1ccccc1
• Title of publication: Robust and Porous β-Diketiminate-Functionalized Metal-Organic Frameworks for Earth-Abundant-Metal-Catalyzed C-H Amination and Hydrogenation.
• Authors of publication: Thacker, Nathan C.; Lin, Zekai; Zhang, Teng; Gilhula, James C.; Abney, Carter W.; Lin, Wenbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3501 - 3509
• a: 10.305 ± 0.002 Å
• b: 22.491 ± 0.004 Å
• c: 7.4571 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No