Information card for entry 1515069

Structure parameters

• Formula: C84 H94 O12
• Calculated formula: C84 H94 O12
• SMILES: c12ccc(cc1)c1ccc(cc1)c1ccc(cc1)C1(CCC(CC1)(OCOC)c1ccc(cc1)c1ccc(cc1)C1(CCC(CC1)(OCOC)c1ccc(cc1)c1ccc(cc1)C1(CCC2(CC1)OCOC)OCOC)OCOC)OCOC.c1ccccc1.c1ccccc1
• Title of publication: Size-selective synthesis of [9]‒[11] and [13]cycloparaphenylenes
• Authors of publication: Ishii, Yuuki; Nakanishi, Yusuke; Omachi, Haruka; Matsuura, Sanae; Matsui, Katsuma; Shinohara, Hisanori; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 2340
• a: 9.824 ± 0.004 Å
• b: 20.306 ± 0.008 Å
• c: 36.358 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7253 ± 5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2429
• Weighted residual factors for all reflections included in the refinement: 0.2575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No