Information card for entry 4087249

Structure parameters

• Formula: C42 H35 Co N2 O
• Calculated formula: C42 H35 Co N2 O
• SMILES: [Co]1234567([c]8([c]4([cH]3[cH]2[c]18C)C)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: 10.4199 ± 0.0013 Å
• b: 11.7779 ± 0.0015 Å
• c: 14.0341 ± 0.0018 Å
• α: 69.512 ± 0.002°
• β: 80.197 ± 0.002°
• γ: 84.859 ± 0.002°
• Cell volume: 1589 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No