Information card for entry 1506076

Structure parameters

• Formula: C58 H72 N2 O17
• Calculated formula: C58 H72 N2 O17
• SMILES: O(CC)CC.n1c2C3(OCC(COC(=O)c4c(C(=O)OCC5(COC(OC5)(c1ccc2)C)C)cccc4)(CO3)C)C
• Title of publication: Molecular rotors: design, synthesis, structural analysis, and silver complex of new [7.7]cyclophanes.
• Authors of publication: Bogdan, Niculina; Grosu, Ion; Benoît, Guillaume; Toupet, Loïc; Ramondenc, Yvan; Condamine, Eric; Silaghi-Dumitrescu, Ioan; Plé, Gérard
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2619 - 2622
• a: 18.5086 ± 0.0004 Å
• b: 28.6914 ± 0.0006 Å
• c: 22.5474 ± 0.0005 Å
• α: 90°
• β: 110.452 ± 0.001°
• γ: 90°
• Cell volume: 11218.8 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1528
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No