Information card for entry 1519695

Structure parameters

• Formula: C23 H22 O2
• Calculated formula: C23 H22 O2
• SMILES: O1c2cccc(c3ccc(c4cccc(OCCCCC1)c4)cc3)c2
• Title of publication: A non-cross-coupling approach to arene-bridged macrocycles: synthesis, structure, and direct, regioselective functionalization of a cycloparaphenylene fragment.
• Authors of publication: Mitra, Nirmal K.; Meudom, Rolande; Gorden, John D.; Merner, Bradley L.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2700 - 2703
• a: 8.099 ± 0.003 Å
• b: 13.445 ± 0.004 Å
• c: 16.407 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.6 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No