Information card for entry 7056112

Structure parameters

• Formula: C26 H22 N8 Ni O2
• Calculated formula: C26 H22 N8 Ni O2
• SMILES: [Ni]1234(ON=C([N]2=Nc2[n]1cccc2)c1ccc(C)cc1)ON=C(c1ccc(cc1)C)[N]4=Nc1[n]3cccc1
• Title of publication: Luminescent Closed Shell Nickel(II) Pyridyl-azo-oximates and the Open Shell Anion Radical Congener: Molecular and Electronic Structure, Ligand Redox and Biological Activity
• Authors of publication: Pramanik, Shuvam; Dutta, Suhana; Roy, Sima; Dinda, Soumitra; Ghorui, Tapas; Mitra, Arup Kumar; Pramanik, Kausikisankar; Ganguly, Sanjib
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 4157 - 4164
• a: 7.2755 ± 0.0003 Å
• b: 12.9036 ± 0.0005 Å
• c: 13.5575 ± 0.0005 Å
• α: 100.275 ± 0.002°
• β: 92.818 ± 0.002°
• γ: 96.958 ± 0.002°
• Cell volume: 1239.88 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No