Information card for entry 4325715

Structure parameters

• Formula: C46 H51 Cu2 F6 N9 O8 S2
• Calculated formula: C46 H51 Cu2 F6 N9 O8 S2
• Title of publication: Ligand Influence over the Formation of Dinuclear [2+2] versus Trinuclear [3+3] CuI Schiff Base Macrocyclic Complexes
• Authors of publication: Arnau Arbuse; Sukanta Mandal; Somnath Maji; Ma Angeles Martínez; Xavier Fontrodona; Diana Utz; Frank W. Heinemann; Sandra Kisslinger; Siegfried Schindler; Xavier Sala; Antoni Llobet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6878 - 6889
• a: 15.203 ± 0.003 Å
• b: 18.211 ± 0.003 Å
• c: 19.084 ± 0.003 Å
• α: 90°
• β: 99.371 ± 0.003°
• γ: 90°
• Cell volume: 5213.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No