Information card for entry 1515899

Structure parameters

• Formula: C51 H47 O4
• Calculated formula: C48 H40 O4
• SMILES: O(c1ccc(OC)c2c1[C@@H]1C=C[C@H]2c2ccc(c3ccc([C@H]4C=C[C@@H](c5ccc(c6ccc1cc6)cc5)c1c4c(OC)ccc1OC)cc3)cc2)C
• Title of publication: Functionalized Carbon Nanohoops: Synthesis and Structure of a [9]Cycloparaphenylene Bearing Three 5,8-Dimethoxynaphth-1,4-diyl Units.
• Authors of publication: Huang, Changfeng; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2672 - 2675
• a: 15.9298 ± 0.0011 Å
• b: 30.8837 ± 0.0019 Å
• c: 23.5589 ± 0.0015 Å
• α: 90°
• β: 90.976 ± 0.001°
• γ: 90°
• Cell volume: 11588.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1973
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No