Information card for entry 4339715

Structure parameters

• Formula: C20 H25 N5 Ni O7
• Calculated formula: C20 H25 N5 Ni O7
• SMILES: C1[NH]2CC[N]3[Ni]452([N](=Cc2c([OH]4)cccc2)CC[NH]5C1)Oc1c(C=3)cccc1.O.O.N(=O)(=O)[O-]
• Title of publication: New [LNiII2]+ complexes incorporating 2-formyl or 2,6-diformyl-4-methyl phenol as inhibitors of the hydrolysis of the ligand L3-: Ni...Ni ferromagnetic coupling and S=2 ground states.
• Authors of publication: Paital, Alok Ranjan; Wong, Wing Tak; Aromí, Guillem; Ray, Debashis
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5727 - 5733
• a: 13.571 ± 0.002 Å
• b: 14.106 ± 0.006 Å
• c: 23.625 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4523 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No