Information card for entry 4332123

Structure parameters

• Formula: C60 H114 Ni8 O30
• Calculated formula: C60 H108 Ni8 O30
• SMILES: [Ni]12345678[O]9%10[Ni]%11%12%13%14%153([O]32[Ni]2%16%17%18%195([O]51[Ni]1%20%21%2249(O[C](C(C)(C)C)O6)[O]46[Ni]9%23%24%25%26%27%28[O]2([Ni]%175%204%23([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]%28)[O]=C(C(C)(C)C)O%19)[Ni]%133%18%24([O]%119[Ni]%10%14%216%25([O]=C(C(C)(C)C)O%12)(OC(C(C)(C)C)=[O]%27)[O]=C(C(C)(C)C)O%22)([O]=C(C(C)(C)C)O%16)(OC(C(C)(C)C)=[O]%26)[O]=C(C(C)(C)C)O%15)[O]=C(C(C)(C)C)O7)[O]=C(C(C)(C)C)O8
• Title of publication: Synthesis, Structure, and Magnetic Properties of (6−9)-Nuclear Ni(II) Trimethylacetates and Their Heterospin Complexes with Nitroxides
• Authors of publication: Ovcharenko, Victor; Fursova, Elena; Romanenko, Galina; Eremenko, Igor; Tretyakov, Evgeny; Ikorskii, Vladimir
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5338 - 5350
• a: 21.967 ± 0.009 Å
• b: 21.967 ± 0.009 Å
• c: 15.026 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6279 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.3487
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No