Information card for entry 7714474

Structure parameters

• Formula: C19 H29 Co N7 Se2
• Calculated formula: C19 H29 Co N7 Se2
• SMILES: [Se-]C#N.[Co]1234([n]5c6C[NH]1CCC[N]13CC[N]2(CC1)CCC[NH]4Cc5ccc6)N=C=[Se]
• 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: 17.3749 ± 0.0002 Å
• b: 8.2048 ± 0.0001 Å
• c: 17.905 ± 0.0002 Å
• α: 90°
• β: 111.654 ± 0.002°
• γ: 90°
• Cell volume: 2372.36 ± 0.06 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: 0.0455
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No