Information card for entry 4332119

Structure parameters

• Formula: C87 H164 N8 Ni7 O33
• Calculated formula: C87 H153 N8 Ni7 O33
• SMILES: [Ni]1234(O[Ni]567([O]81[Ni]19%10([O]%11%12[Ni]%13(O[Ni]%14%11([O]2[Ni]8%12([O]=C(O3)C(C)(C)C)([O]%10C(=O)C(C)(C)C)[O]=C(O%14)C(C)(C)C)(n2[n](cc(C3=N(=[O][Ni]8%10([O]=[N]%11C(C)(C)C(N(=O)=C%11c%11cn6[n](c%11)CCCCCC)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]%10)C(C)(C)C)C(C)(C)C([N]3=O)(C)C)c2)CCCCCC)[O]=C(O%13)C(C)(C)C)([O]51)([O]=C(O9)C(C)(C)C)OC(=O)C(C)(C)C)[O]=C(O7)C(C)(C)C)[O]=C(O4)C(C)(C)C)OC(=O)C(C)(C)C.O
• 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: 15.2765 ± 0.0009 Å
• b: 28.2207 ± 0.0018 Å
• c: 29.1264 ± 0.0018 Å
• α: 90°
• β: 102.757 ± 0.001°
• γ: 90°
• Cell volume: 12246.8 ± 1.3 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No