Information card for entry 4303422

Structure parameters

• Formula: C34 H52 N4 Ni2 O11
• Calculated formula: C34 H52 N4 Ni2 O11
• SMILES: [Ni]1234(Oc5ccccc5C=[N]2CC[N]23CC[N]35[Ni]6([N](CC3)=Cc3ccccc3O6)([O]1c1c(C25)cccc1)([OH]C)[O]4C(=O)C)[OH]C.O.OC.OC.OC
• Title of publication: Discovering the Complex Chemistry of a Simple NiII/H3L System: Magnetostructural Characterization and DFT Calculations of Di- and Polynuclear Nickel(II) Compounds
• Authors of publication: Matilde Fondo; Noelia Ocampo; Ana M. García-Deibe; Eliseo Ruíz; Javier Tercero; Jesús Sanmartín
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9861 - 9873
• a: 13.804 ± 0.001 Å
• b: 14.843 ± 0.001 Å
• c: 18.306 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3750.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No