Information card for entry 7716146

Structure parameters

• Formula: C36 H28 N8 Ni
• Calculated formula: C36 H28 N8 Ni
• SMILES: [Ni]12([n]3c(/C=N/c4ccccc4)cccc3N=[N]1c1ccccc1)[N](=Nc1[n]2c(ccc1)/C=N/c1ccccc1)c1ccccc1
• Title of publication: Ligand redox controlled amine dehydrogenation and imine hemilability in singlet diradical azo-aromatic Ni(II) complexes: characterization of the electron transfer series of azo-imine complexes of Ni(II).
• Authors of publication: Goswami, Bappaditya; Khatua, Manas; Devi, Ambika; Hans, Shivali; Chatterjee, Robindo; Samanta, Subhas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 10250 - 10260
• a: 10.5648 ± 0.0003 Å
• b: 11.4031 ± 0.0003 Å
• c: 13.4514 ± 0.0003 Å
• α: 103.656 ± 0.002°
• β: 103.321 ± 0.002°
• γ: 98.778 ± 0.002°
• Cell volume: 1495.16 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No