Information card for entry 7108820

Structure parameters

• Formula: C59 H74 Br4 Cl4 O10
• Calculated formula: C59 H74 Br4 Cl4 O10
• Title of publication: Two 2 : 3 copillar[5]arene constitutional isomers: syntheses, crystal structures and host-guest complexation of their derivatives with dicarboxylic acid sodium salts in water
• Authors of publication: Peifa Wei; Xuzhou Yan; Jinying Li; Yingjie Ma; Feihe Huang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 11
• Pages of publication: 1070 - 1072
• a: 26.1413 ± 0.0009 Å
• b: 11.8492 ± 0.0006 Å
• c: 21.3437 ± 0.0009 Å
• α: 90°
• β: 109.625 ± 0.004°
• γ: 90°
• Cell volume: 6227.2 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No