Information card for entry 4330529

Structure parameters

• Formula: C34 H38 N4 Ni O6
• Calculated formula: C34 H38 N4 Ni O6
• SMILES: [Ni]1234([N](=Cc5c(ccc6ccccc56)O1)[C@](C[OH]2)(CO)C)[N](=Cc1c(ccc2ccccc12)O3)[C@](C[OH]4)(CO)C.C(#N)C.C(#N)C.[Ni]1234([N](=Cc5c(ccc6ccccc56)O1)[C@@](C[OH]2)(CO)C)[N](=Cc1c(ccc2ccccc12)O3)[C@@](C[OH]4)(CO)C.C(#N)C.C(#N)C
• Title of publication: Employment of a New Tripodal Ligand for the Synthesis of Cobalt(II/III), Nickel(II), and Copper(II) Clusters: Magnetic, Optical, and Thermal Properties
• Authors of publication: Angelos B. Canaj; Demetrios I. Tzimopoulos; Aggelos Philippidis; George E. Kostakis; Constantinos J. Milios
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10461 - 10470
• a: 8.7371 ± 0.0017 Å
• b: 13.993 ± 0.002 Å
• c: 15.172 ± 0.003 Å
• α: 110.521 ± 0.013°
• β: 103.869 ± 0.015°
• γ: 103.934 ± 0.014°
• Cell volume: 1575.2 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No