Information card for entry 7704436

Structure parameters

• Formula: C22 H21 Cl N4 Ni O6
• Calculated formula: C22 H21 Cl N4 Ni O6
• SMILES: [Ni]123([O]=C(C)C=C(O1)C)([n]1c(cccc1c1[n]2cccc1)c1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: N₃-Ligated nickel(ii) diketonate complexes: synthesis, characterization and evaluation of O₂ reactivity.
• Authors of publication: Elsberg, Josiah G. D.; Peterson, Austin; Fuller, Amy L.; Berreau, Lisa M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 7564 - 7575
• a: 15.6762 ± 0.0012 Å
• b: 13.2879 ± 0.0009 Å
• c: 21.9128 ± 0.0018 Å
• α: 90°
• β: 91.405 ± 0.003°
• γ: 90°
• Cell volume: 4563.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No