Information card for entry 1513524

Structure parameters

• Formula: C46 H50 Hg I N O6
• Calculated formula: C46 H50 Hg I N O6
• Title of publication: Dimercuration of calix[4]arenes: novel substitution pattern in calixarene chemistry.
• Authors of publication: Flídrová, Karolína; Böhm, Stanislav; Dvořáková, Hana; Eigner, Václav; Lhoták, Pavel
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 138 - 141
• a: 13.64125 ± 0.00016 Å
• b: 16.5808 ± 0.0002 Å
• c: 18.5708 ± 0.0003 Å
• α: 90°
• β: 97.8829 ± 0.0012°
• γ: 90°
• Cell volume: 4160.7 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections: 0.1503
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0167
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No