Information card for entry 7056314

Structure parameters

• Formula: C44 H44 Co2 N6 O6
• Calculated formula: C44 H44 Co2 N6 O6
• SMILES: c1cccc2[n]1[Co]1345O[C@]2(C)C[C@]26[O]1[Co]17([n]8ccccc28)(O[C@](c2ncccc2)(C6)C)[n]2ccccc2[C@](O1)(C)C[C@@]([O]47)(c1cccc[n]31)C[C@@](O5)(c1ncccc1)C
• Title of publication: Synthesis of Pyridine-Alkoxide Ligands for Formation of Polynuclear Complexes
• Authors of publication: Shopov, Dimitar Yavorov; Sharninghausen, Liam; Sinha, Shashi Bhushan; Borowski, Julia; Mercado, Brandon; Brudvig, Gary; Crabtree, Robert H.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 8.4079 ± 0.0002 Å
• b: 12.0756 ± 0.0002 Å
• c: 19.9987 ± 0.0014 Å
• α: 90°
• β: 93.505 ± 0.007°
• γ: 90°
• Cell volume: 2026.68 ± 0.15 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2055
• Weighted residual factors for all reflections included in the refinement: 0.2592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No