Information card for entry 4087248

Structure parameters

• Formula: C40 H30 Co N2 O
• Calculated formula: C40 H30 Co N2 O
• SMILES: [Co]1234567([c]8([cH]4[cH]3[cH]2[cH]18)CNC(=O)c1ncccc1)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Picolinamide as a Directing Group on Metal Sandwich Compounds: sp2 C‒H Bond Activation and sp3 C‒H Bond Oxidation
• Authors of publication: Hazra, Susanta; Deb, Mayukh; Singh, Jatinder; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 12.1123 ± 0.0016 Å
• b: 17.357 ± 0.002 Å
• c: 15.036 ± 0.0019 Å
• α: 90°
• β: 103.57 ± 0.002°
• γ: 90°
• Cell volume: 3072.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No