Information card for entry 7714473

Structure parameters

• Formula: C17 H29 Cl Co N8 O4
• Calculated formula: C17 H29 Cl Co N8 O4
• SMILES: [Co]1234([n]5c6cccc5C[NH]2CCC[N]21CC[N]3(CCC[NH]4C6)CC2)N=N#N.[O-]Cl(=O)(=O)=O
• 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: 15.3931 ± 0.0002 Å
• b: 16.2764 ± 0.0002 Å
• c: 17.5144 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4388.13 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No