Information card for entry 1513523

Structure parameters

• Formula: C40 H46 Cl2 Hg2 O4
• Calculated formula: C40 H46 Cl2 Hg2 O4
• SMILES: [Hg](Cl)c1c2Cc3cccc(Cc4ccc([Hg]Cl)c(Cc5cccc(Cc(cc1)c2OCCC)c5OCCC)c4OCCC)c3OCCC
• 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: 17.609 ± 0.0003 Å
• b: 12.3369 ± 0.0002 Å
• c: 17.6426 ± 0.0003 Å
• α: 90°
• β: 99.8883 ± 0.0013°
• γ: 90°
• Cell volume: 3775.75 ± 0.11 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0492
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for significantly intense reflections: 2.33
• Goodness-of-fit parameter for all reflections included in the refinement: 2.24
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No