Information card for entry 4022215

Structure parameters

• Formula: C60 H120 Cl20 N26 Na7 O72
• Calculated formula: C60 H120 Cl20 N26 Na7 O72
• Title of publication: Synthesis of New Tren-Based Tris-Macrocycles. Anion Cluster Assembling Inside the Cavity Generated by a Bowl-Shaped Receptor
• Authors of publication: Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Samuele Ciattini; Claudia Giorgi; Sauro Maoggi; Piero Paoletti; Barbara Valtancoli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 9107 - 9110
• a: 21.67 ± 0.002 Å
• b: 21.67 ± 0.002 Å
• c: 23.534 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9570.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No