Information card for entry 4345901

Structure parameters

• Formula: C44 H44 Co N6 O8
• Calculated formula: C44 H44 Co N6 O8
• SMILES: c1(cccc2C=[N]3N=C(c4c(O)cc5c(c4)cccc5)O[Co]453([n]12)[n]1c(cccc1C=[N]4N=C(c1c(O)cc2c(c1)cccc2)O5)CO)CO.C1CCCO1.C1CCCO1
• Title of publication: Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but Ambiguous Coordination Geometry.
• Authors of publication: Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Zhang, Yiquan; Bodenstein, Tilmann; Fink, Karin; Powell, Annie K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 6056 - 6066
• a: 19.473 ± 0.003 Å
• b: 14.0263 ± 0.0014 Å
• c: 15.034 ± 0.002 Å
• α: 90°
• β: 107.686 ± 0.011°
• γ: 90°
• Cell volume: 3912.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No