Information card for entry 7714469

Structure parameters

• Formula: C19 H29 Co N7 S2
• Calculated formula: C19 H29 Co N7 S2
• SMILES: [Co]1234([NH]5CCC[N]64CC[N]3(CC6)CCC[NH]2Cc2[n]1c(ccc2)C5)N=C=S.[S-]C#N
• Title of publication: Trigonal prismatic coordination geometry imparted by a macrocyclic ligand: an approach to large axial magnetic anisotropy for Co(II)
• Authors of publication: Zahradníková, Eva; Sutter, Jean-Pascal; Halaš, Petr; Drahoš, Bohuslav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 17.2598 ± 0.0004 Å
• b: 8.0117 ± 0.0001 Å
• c: 17.7444 ± 0.0004 Å
• α: 90°
• β: 111.562 ± 0.002°
• γ: 90°
• Cell volume: 2281.99 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No