Information card for entry 4001374

Structure parameters

• Formula: C18 H30 Cl2 N4 Ni O12
• Calculated formula: C18 H30 Cl2 N4 Ni O12
• SMILES: [OH2][Ni]12([OH2])([O]=[N](c3[n]2cccc3)C(C)(C)C)[O]=[N](c2[n]1cccc2)C(C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: tert-Butyl 2-Pyridyl Nitroxide Available as a Paramagnetic Chelate Ligand for Strongly Exchange-Coupled Metal−Radical Compounds
• Authors of publication: Okazawa, Atsushi; Nogami, Takashi; Ishida, Takayuki
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2733
• a: 21.697 ± 0.008 Å
• b: 8.534 ± 0.003 Å
• c: 14.165 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2622.8 ± 1.7 ų
• Cell temperature: 100 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No