Information card for entry 4325717

Structure parameters

• Formula: C66 H76 Cu3 F9 N12 O14 S3
• Calculated formula: C66 H72 Cu3 F9 N12 O12 S3
• 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: 15.72 ± 0.02 Å
• b: 16.73 ± 0.02 Å
• c: 18.04 ± 0.03 Å
• α: 104.45 ± 0.03°
• β: 111.79 ± 0.03°
• γ: 106.39 ± 0.03°
• Cell volume: 3878 ± 10 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2927
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.766
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No