Information card for entry 7708671

Structure parameters

• Formula: C30 H18 N4 Ni O4
• Calculated formula: C30 H18 N4 Ni O4
• SMILES: [Ni]12([n]3c(oc4c3cccc4)C=C3Oc4c(N13)cccc4)[n]1c(oc3ccccc13)C=C1Oc3c(N21)cccc3
• 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: 19.78 ± 0.003 Å
• b: 7.76 ± 0.002 Å
• c: 32.304 ± 0.004 Å
• α: 90°
• β: 102.24 ± 0.003°
• γ: 90°
• Cell volume: 4845.7 ± 1.6 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: 0.1072
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No