Information card for entry 4038297

Structure parameters

• Formula: C27.5 H34 Cl2 Co N2 O3
• Calculated formula: C27.5 H34 Cl2 Co N2 O3
• SMILES: [Co]12(Cl)(Cl)[O]3C(=CC4OC[C@@H]([N]1=4)C(C)C)c1c(ccc(c1C3=CC1OC[C@@H]([N]2=1)C(C)C)C)C.Cc1ccccc1
• Title of publication: Expanding the Boxmi Ligand Family: Synthesis and Application of New NON and NSN Ligands.
• Authors of publication: Blasius, Clemens; Ren, Bing-Tao; Bürgy, David; Liu, Yan-Kai; Li, Bin; Michalsky, Ina; Wadepohl, Hubert; Deng, Qing-Hai; Gade, Lutz H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.5371 ± 0.0002 Å
• b: 14.1319 ± 0.0002 Å
• c: 28.1192 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5379.34 ± 0.15 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No