Information card for entry 7118294

Structure parameters

• Formula: C40 H46 O4
• Calculated formula: C40 H46 O4
• Title of publication: Synthesis of inherently chiral calixarenes via direct mercuration of the partial cone conformation.
• Authors of publication: Slavík, Petr; Kohout, Michal; Böhm, Stanislav; Eigner, Václav; Lhoták, Pavel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2366 - 2369
• a: 10.5111 ± 0.0004 Å
• b: 17.7963 ± 0.0005 Å
• c: 19.3271 ± 0.0007 Å
• α: 110.342 ± 0.003°
• β: 96.592 ± 0.003°
• γ: 101.212 ± 0.002°
• Cell volume: 3259.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9412
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No