Information card for entry 1513076

Structure parameters

• Formula: C81 H74 Cu4 N6 O21
• Calculated formula: C81 H73 Cu4 N6 O21
• Title of publication: Synthesis and structure of a Cu4O4 cubane core complex from a carboxylate ligand containing a strong pi pi stacking supramolecular synthon
• Authors of publication: Daniel L. Reger; Agota Debreczeni; Mark D. Smith
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 386
• Pages of publication: 102 - 108
• a: 28.108 ± 0.004 Å
• b: 27.934 ± 0.004 Å
• c: 28.988 ± 0.004 Å
• α: 90°
• β: 115.139 ± 0.003°
• γ: 90°
• Cell volume: 20605 ± 5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No