Information card for entry 7708666

Structure parameters

• Formula: C34 H26 Co N4 O4
• Calculated formula: C34 H26 Co N4 O4
• SMILES: [Co]12([n]3c(oc4c3c(ccc4)C)C=C3Oc4cccc(c4N13)C)[n]1c(oc3cccc(c13)C)C=C1Oc3cccc(c3N21)C
• Title of publication: Benchmarking magnetic and spectroscopic properties on highly stable 3d metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
• Authors of publication: Legendre, Christina M.; Lüert, Daniel; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 11.174 ± 0.002 Å
• b: 14.946 ± 0.003 Å
• c: 16.818 ± 0.003 Å
• α: 90°
• β: 93.62 ± 0.02°
• γ: 90°
• Cell volume: 2803.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No