Information card for entry 1572433

Structure parameters

• Formula: C46 H46 Co F6 N2 O2 P3
• Calculated formula: C46 H46 Co F6 N2 O2 P3
• SMILES: [Co]123([P](c4c([N]2=CC=[N]3c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)(c1ccccc1)c1ccccc1)[O]1CCCC1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• Title of publication: Hydrogen atom abstraction as a synthetic route to a square planar Co^II complex with a redox-active tetradentate PNNP ligand.
• Authors of publication: Miller, Justin D.; Walsh, Mitchell M.; Lee, Kyounghoon; Moore, Curtis E.; Thomas, Christine M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 15311 - 15320
• a: 10.8969 ± 0.0004 Å
• b: 13.5727 ± 0.0005 Å
• c: 14.1536 ± 0.0006 Å
• α: 90°
• β: 96.74 ± 0.002°
• γ: 90°
• Cell volume: 2078.86 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No