Information card for entry 4021599

Structure parameters

• Formula: C65 H62 Cl2 N2 O9
• Calculated formula: C65 H62 Cl2 N2 O9
• SMILES: n1ccc(c2ccc(C3Oc4cc5OCOc6cc7OC(Oc8cc9OCOc%10cc(O3)c3C(c4cc5C(c6cc7C(c8cc9C(c%10c3)CC)CC)CC)CC)c3ccc(cc3)c3ccncc3)cc2)cc1.C(O)C.ClCCl
• Title of publication: Metal-Directed Self-Assembly of Cavitand Frameworks
• Authors of publication: Menozzi, Edoardo; Busi, Marco; Massera, Chiara; Ugozzoli, Franco; Zuccaccia, Daniele; Macchioni, Alceo; Dalcanale, Enrico
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 2617 - 2624
• a: 22.432 ± 0.005 Å
• b: 17.535 ± 0.005 Å
• c: 14.577 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.457 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5499 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No