Information card for entry 1514504

Structure parameters

• Formula: C15 H33 Cl N5 Ni O6
• Calculated formula: C15 H33 Cl N5 Ni O6
• SMILES: [Ni]1234(OO1)[N]1(CC[N]2(CC[N]3(CC[N]4(C)CCC1)C)C)C.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Mononuclear nickel(II)-superoxo and nickel(III)-peroxo complexes bearing a common macrocyclic TMC ligand.
• Authors of publication: Cho, Jaeheung; Kang, Hye Yeon; Liu, Lei V.; Sarangi, Ritimukta; Solomon, Edward I.; Nam, Wonwoo
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1502 - 1508
• a: 7.7299 ± 0.0002 Å
• b: 7.7263 ± 0.0002 Å
• c: 17.8514 ± 0.0005 Å
• α: 90°
• β: 100.673 ± 0.002°
• γ: 90°
• Cell volume: 1047.7 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No