Information card for entry 1552215

Structure parameters

• Chemical name: (tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate
• Formula: C28 H29 Co F6 N4 O2 P
• Calculated formula: C28 H29 Co F6 N4 O2 P
• SMILES: [Co]1234(OC5=CC=CC=CC5=[O]1)[N](Cc1[n]2c(ccc1)C)(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies
• Authors of publication: Gransbury, Gemma K.; Boulon, Marie-Emmanuelle; Mole, Richard A.; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Sorace, Lorenzo; Soncini, Alessandro; Boskovic, Colette
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.5661 ± 0.0001 Å
• b: 14.0025 ± 0.0002 Å
• c: 21.2941 ± 0.0003 Å
• α: 90°
• β: 94.929 ± 0.001°
• γ: 90°
• Cell volume: 2841.78 ± 0.06 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No