Information card for entry 7153834

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: 18.1361 ± 0.0009 Å
• b: 11.0596 ± 0.0005 Å
• c: 20.1127 ± 0.0009 Å
• α: 90°
• β: 115.888 ± 0.006°
• γ: 90°
• Cell volume: 3629.3 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections: 0.3006
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No