Information card for entry 1569163

Structure parameters

• Formula: C60 H72 Co F20 N6 O4
• Calculated formula: C60 H72 Co F20 N6 O4
• Title of publication: Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and <i>ab initio</i> ligand field analyses of correlations between dihedral angles and magnetic anisotropy.
• Authors of publication: Gupta, Sandeep K.; Rao, Shashank V.; Demeshko, Serhiy; Dechert, Sebastian; Bill, Eckhard; Atanasov, Mihail; Neese, Frank; Meyer, Franc
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6355 - 6374
• a: 23.3077 ± 0.0017 Å
• b: 25.5036 ± 0.0018 Å
• c: 22.5731 ± 0.0017 Å
• α: 90°
• β: 106.17 ± 0.003°
• γ: 90°
• Cell volume: 12887.3 ± 1.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No