Information card for entry 1548202

Structure parameters

• Formula: C28 H52 Co N6 O8 S4
• Calculated formula: C28 H52 Co N6 O8 S4
• SMILES: [Co]12(N(S(=O)(=O)C)c3c(N1S(=O)(=O)C)cccc3)N(S(=O)(=O)C)c1c(N2S(=O)(=O)C)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier
• Authors of publication: Yvonne Rechkemmer; Frauke D. Breitgoff; Margarethe van der Meer; Mihail Atanasov; Michael Hakl; Milan Orlita; Petr Neugebauer; Frank Neese; Biprajit Sarkar; Joris van Slageren
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 10467
• a: 12.153 ± 0.002 Å
• b: 15.986 ± 0.003 Å
• c: 18.29 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3553.3 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No