Information card for entry 7153832

Structure parameters

• Formula: C36 H39 Cl Hg O4 S4
• Calculated formula: C36 H39 Cl Hg O4 S4
• Title of publication: Mercuration of thiacalix[4]arenes in the cone and 1,3-alternate conformations.
• Authors of publication: Botha, F.; Böhm, S; Dvořáková, H; Eigner, V.; Lhoták, P
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5136 - 5143
• a: 10.6542 ± 0.0002 Å
• b: 20.3405 ± 0.0004 Å
• c: 16.8979 ± 0.0004 Å
• α: 90°
• β: 97.027 ± 0.002°
• γ: 90°
• Cell volume: 3634.47 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9277
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No