Information card for entry 7714472

Structure parameters

• Formula: C17.5 H31 Br2 Co N5 O0.5
• Calculated formula: C17.5 H31 Br2 Co N5 O0.5
• SMILES: Br[Co]1234[N]56CC[N]3(CCC[NH]4Cc3[n]1c(C[NH]2CCC5)ccc3)CC6.[Br-].OC
• 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: 28.5309 ± 0.0004 Å
• b: 10.45941 ± 0.00015 Å
• c: 14.18701 ± 0.00016 Å
• α: 90°
• β: 90.7236 ± 0.0012°
• γ: 90°
• Cell volume: 4233.3 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No