Information card for entry 4327754

Structure parameters

• Formula: C75 H63 Cu2 N21 O11
• Calculated formula: C75 H63 Cu2 N21 O11
• SMILES: c1cccc2c3ccc4c[n]3[Cu]356([n]12)[n]1ccccc1c1ccc(c[n]51)Cn1cc[n+](c1)Cc1ccc2[n]([Cu]57([n]8c(ccc(C[n+]9ccn(C4)c9)c8)c4[n]5cccc4)([n]4c(ccc(C[n+]5ccn(Cc8ccc(c9cccc[n]39)[n]6c8)c5)c4)c3[n]7cccc3)[n]3c2cccc3)c1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Anion-Dependent Formation of Helicates versus Mesocates of Triple-Stranded M2L3 (M = Fe2+, Cu2+) Complexes
• Authors of publication: Fengjuan Cui; Shaoguang Li; Chuandong Jia; Jennifer S. Mathieson; Leroy Cronin; Xiao-Juan Yang; Biao Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 179 - 187
• a: 13.563 ± 0.012 Å
• b: 13.563 ± 0.012 Å
• c: 42.74 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6809 ± 11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No