Information card for entry 1513714

Structure parameters

• Formula: C33 H52 Cl3 Cu6 N13 O6
• Calculated formula: C33 H52.06 Cl3 Cu6 N13 O6
• Title of publication: Structural re-arrangement in two hexanuclear CuII complexes: from a spin frustrated trigonal prism to a strongly coupled antiferromagnetic soluble ring complex with a porous tubular structure
• Authors of publication: Cañon-Mancisidor, Walter; Gómez-García, Carlos J.; Espallargas, Guillermo Mínguez; Vega, Andres; Spodine, Evgenia; Venegas-Yazigi, Diego; Coronado, Eugenio
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 324
• a: 19.873 ± 0.0005 Å
• b: 19.873 ± 0.0005 Å
• c: 9.9681 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3409.34 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No