Information card for entry 4315000

Structure parameters

• Formula: C18 H18 N6 Ni2 O4
• Calculated formula: C18 H18 N6 Ni2 O4
• SMILES: C1(c2cccc3C(C)=[N]4O[Ni]56N(=C(c7cccc(C(C)=[N]6O[Ni]4([n]23)N=1=O)[n]57)C)=O)C
• Title of publication: First Structural and Magnetic Studies of Ni Clusters Containing 2,6-Diacetylpyridine-dioxime as a Ligand
• Authors of publication: Albert Escuer; Jordi Esteban; Núria Aliaga-Alcalde; Mercé Font-Bardia; Teresa Calvet; Olivier Roubeau; Simon J. Teat
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2259 - 2266
• a: 8.319 ± 0.002 Å
• b: 14.755 ± 0.003 Å
• c: 7.123 ± 0.002 Å
• α: 90°
• β: 92.28 ± 0.03°
• γ: 90°
• Cell volume: 873.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7515 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No