Information card for entry 4308871

Structure parameters

• Formula: C48 H80 Cl4 N4 O8 Zn4
• Calculated formula: C48 H80 Cl4 N4 O8 Zn4
• SMILES: c1[n]2c(C[O]34[Zn]52([OH]CCC(C)(C)C)([O]26Cc7cccc[n]7[Zn]32([OH]CCC(C)(C)C)(Cl)[O]23Cc7cccc[n]7[Zn]42([O]25Cc4cccc[n]4[Zn]632([OH]CCC(C)(C)C)Cl)([OH]CCC(C)(C)C)Cl)Cl)ccc1
• Title of publication: Single-Molecule Magnets: High-Field Electron Paramagnetic Resonance Evaluation of the Single-Ion Zero-Field Interaction in a ZnII3NiII Complex
• Authors of publication: En-Che Yang; Cem Kirman; Jon Lawrence; Lev N. Zakharov; Arnold L. Rheingold; Stephen Hill; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3827 - 3836
• a: 12.9165 ± 0.0004 Å
• b: 12.9165 ± 0.0004 Å
• c: 35.038 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5845.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No