Information card for entry 7246510

Structure parameters

• Formula: C34 H40 N4 Ni O9
• Calculated formula: C34 H40 N4 Ni O9
• SMILES: [Ni]12([N](N=C(O1)c1ccc(O)cc1)=Cc1ccc(O)cc1)OC(=N[N]2=Cc1ccc(O)cc1)c1ccc(O)cc1.OCC.OCC.OCC
• Title of publication: Square-planar and octahedral nickel complexes of an acylhydrazone ligand and the serendipitous isolation of a potential octahedral nickel acylhydrazone precursor
• Authors of publication: Carballo, Rosa; Lago, Ana Belén; Vázquez-Toirán, María; Estévez, Laura; Vázquez-López, Ezequiel M.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 2463 - 2472
• a: 10.804 ± 0.001 Å
• b: 18.8611 ± 0.0014 Å
• c: 16.7162 ± 0.0014 Å
• α: 90°
• β: 99.623 ± 0.003°
• γ: 90°
• Cell volume: 3358.4 ± 0.5 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: 0.0653
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No