Information card for entry 7714470

Structure parameters

• Formula: C18 H29 Cl Co N6 O5
• Calculated formula: C18 H29 Cl Co N6 O5
• SMILES: [Co]1234([NH]5Cc6[n]1c(ccc6)C[NH]2CCC[N]13CC[N]4(CC1)CCC5)N=C=O.Cl(=O)(=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: 15.2438 ± 0.0002 Å
• b: 16.37741 ± 0.00019 Å
• c: 17.6591 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4408.66 ± 0.09 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: 0.059
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No