Information card for entry 1569166

Structure parameters

• Formula: C60 H68 Co F20 K2 N4 O18
• Calculated formula: C60 H68 Co F20 K2 N4 O18
• SMILES: C1(=[O]2)C(N(c3c(F)c(c(F)c(F)c3F)F)[Co]3(N1c1c(c(c(c(c1F)F)F)F)F)N(C(=[O]1)C(=[O][K]145678[O]1CC[O]4CC[O]5CC[O]6CC[O]7CC[O]8CC1)N3c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)=[O][K]213456[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC2.CCOCC.CCOCC
• 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: 20.7015 ± 0.0009 Å
• b: 14.4358 ± 0.0005 Å
• c: 24.8704 ± 0.0012 Å
• α: 90°
• β: 108.502 ± 0.004°
• γ: 90°
• Cell volume: 7048.2 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No