Information card for entry 1569167

Structure parameters

• Formula: C60 H68 F20 K2 N4 O18 Zn
• Calculated formula: C60 H68 F20 K2 N4 O18 Zn
• SMILES: C1(C(=[O]2)N(c3c(F)c(F)c(F)c(F)c3F)[Zn]3(N1c1c(F)c(c(c(c1F)F)F)F)N(C(C(=[O]1)N3c3c(F)c(F)c(F)c(F)c3F)=[O][K]134567[O]1CC[O]3CC[O]4CC[O]5CC[O]6CC[O]7CC1)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: 20.7537 ± 0.0006 Å
• b: 14.4628 ± 0.0003 Å
• c: 24.8305 ± 0.0007 Å
• α: 90°
• β: 108.382 ± 0.002°
• γ: 90°
• Cell volume: 7072.7 ± 0.3 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: 0.0521
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No