Information card for entry 4035604

Structure parameters

• Formula: C88 H132 Br4 O16
• Calculated formula: C88 H132 Br4 O16
• SMILES: c1c2C(c3c(OC)cc(c(c3)C(c3cc(c(cc3OC)OC)C(c3cc(c(cc3OC)OC)C(c1c(cc2OC)OC)CC(=O)OCCCCCCCCCCCBr)CC(=O)OCCCCCCCCCCCBr)CC(=O)OCCCCCCCCCCCBr)OC)CC(=O)OCCCCCCCCCCCBr
• Title of publication: Synthesis of Bromoundecyl Resorc[4]arenes and Applications of the Cone Stereoisomer as Selector for Liquid Chromatography.
• Authors of publication: Corradi, Silvia; Mazzoccanti, Giulia; Ghirga, Francesca; Quaglio, Deborah; Nevola, Laura; Massera, Chiara; Ugozzoli, Franco; Giannini, Giuseppe; Ciogli, Alessia; D'Acquarica, Ilaria
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7683 - 7693
• a: 12.197 ± 0.003 Å
• b: 18.407 ± 0.005 Å
• c: 10.556 ± 0.003 Å
• α: 99.057 ± 0.006°
• β: 99.848 ± 0.006°
• γ: 98.921 ± 0.006°
• Cell volume: 2265.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2636
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.291
• Weighted residual factors for all reflections included in the refinement: 0.3495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No