Information card for entry 7704437

Structure parameters

• Chemical name: [(TERPY)NiTbutyl-diketonate]ClO4
• Formula: C26 H32 Cl N3 Ni O7
• Calculated formula: C26 H32 Cl N3 Ni O7
• SMILES: [Ni]123(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)([OH2])[n]1c(cccc1c1[n]2cccc1)c1[n]3cccc1.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: 9.9556 ± 0.0002 Å
• b: 11.6346 ± 0.0004 Å
• c: 14.2457 ± 0.0004 Å
• α: 110.337 ± 0.003°
• β: 91.439 ± 0.002°
• γ: 113.304 ± 0.003°
• Cell volume: 1395.43 ± 0.09 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 102 ± 3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No