Information card for entry 7714471

Structure parameters

• Formula: C17 H35 Cl2 Co N5 O3
• Calculated formula: C17 H35 Cl2 Co N5 O3
• SMILES: [Co]1234(Cl)[NH]5Cc6[n]1c(ccc6)C[NH]3CCC[N]12CC[N]4(CCC5)CC1.[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: 8.5104 ± 0.0001 Å
• b: 10.4629 ± 0.0001 Å
• c: 12.91 ± 0.0001 Å
• α: 79.8 ± 0.001°
• β: 81.442 ± 0.001°
• γ: 88.958 ± 0.001°
• Cell volume: 1118.75 ± 0.02 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No