Information card for entry 4109958

Structure parameters

• Formula: C146 H181 N5 O6
• Calculated formula: C146 H181 N5 O6
• SMILES: c12ccc(cc1)c1nc(ccc1)c1ccc(cc1)OCCCCCCCCCCCCCCCCO2.c12ccc(cc1)c1nc(ccc1)c1ccc(cc1)OCCCCCCCCCCCCCCCCO2.C(c1ccc(cc1)OCCCn1nnc(c1)COc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Catalytic "Active-Metal" Template Synthesis of [2]Rotaxanes, [3]Rotaxanes, and Molecular Shuttles, and Some Observations on the Mechanism of the Cu(I)-Catalyzed Azide-Alkyne 1,3-Cycloaddition
• Authors of publication: Vincent Aucagne; José Berná; James D. Crowley; Stephen M. Goldup; Kevin D. Hänni; David A. Leigh; Paul J. Lusby; Vicki E. Ronaldson; Alexandra M. Z. Slawin; Aurélien Viterisi; D. Barney Walker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11950 - 11963
• a: 14.0813 ± 0.0012 Å
• b: 19.2182 ± 0.0017 Å
• c: 24.208 ± 0.002 Å
• α: 84.39 ± 0.004°
• β: 73.528 ± 0.004°
• γ: 83.845 ± 0.004°
• Cell volume: 6230.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2049
• Residual factor for significantly intense reflections: 0.1765
• Weighted residual factors for significantly intense reflections: 0.4507
• Weighted residual factors for all reflections included in the refinement: 0.4713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.819
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No