Information card for entry 7055926

Structure parameters

• Formula: C108 H146 Cu2 N24 O37 S2
• Calculated formula: C108 Cu2 N24 O29 S2
• Title of publication: Ligand and solvent effects in the formation and self-assembly of a metallosupramolecular cage
• Authors of publication: Adarsh, N. N.; Chakraborty, Amarnath; Tarrés, Màrius; Dey, Surjendu; Novio, Fernando; Chattopadhyay, Basab; Ribas, Xavi; Ruiz-Molina, Daniel
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1179
• a: 14.456 ± 0.005 Å
• b: 20.541 ± 0.007 Å
• c: 22.843 ± 0.009 Å
• α: 73.881 ± 0.009°
• β: 79.477 ± 0.01°
• γ: 88.62 ± 0.009°
• Cell volume: 6404 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No