Information card for entry 2011129

Structure parameters

• Formula: C22 H22 N4 Ni O4
• Calculated formula: C22 H22 N4 Ni O4
• SMILES: [Ni]12([n]3cc(ccc3)C#N)([n]3cc(ccc3)C#N)([O]=C(C)C=C(O1)C)[O]=C(C)C=C(O2)C
• Title of publication: Adducts of nickel(II) acetylacetonate chelating with heterocyclic bases: 3-cyanopyridine and 4-cyanopyridine
• Authors of publication: Zukerman-Schpector, J.; Trindade, Antonio Carlos; Dunstan, P. O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 763 - 765
• a: 7.8295 ± 0.0006 Å
• b: 19.3334 ± 0.0018 Å
• c: 8.1244 ± 0.001 Å
• α: 90°
• β: 116.019 ± 0.008°
• γ: 90°
• Cell volume: 1105.2 ± 0.2 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.115
• 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: Yes