Information card for entry 4339714

Structure parameters

• Formula: C38 H44 N4 Ni2 O10.5
• Calculated formula: C36 H34 N4 Ni2 O10.5
• SMILES: c12ccccc1C=[N]1CC[N]34CC[N]56C3c3ccccc3[O]3[Ni]714(O2)[O]1c2c(C=[O]7)cc(cc2C=[O][Ni]2631[N](CC5)=Cc1ccccc1O2)C.O.O.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: 19.923 ± 0.002 Å
• b: 19.923 ± 0.002 Å
• c: 18.511 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7347.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No