Information card for entry 7055159

Structure parameters

• Formula: C42 H43 N O6 S4
• Calculated formula: C42 H43 N O6 S4
• Title of publication: Arylation of thiacalix[4]arenes using organomercurial intermediates
• Authors of publication: Botha, F.; Eigner, V.; Dvořáková, H.; Lhoták, P.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 2
• Pages of publication: 1104
• a: 19.8323 ± 0.0003 Å
• b: 10.8754 ± 0.0002 Å
• c: 37.256 ± 0.0007 Å
• α: 90°
• β: 101.47 ± 0.0017°
• γ: 90°
• Cell volume: 7875 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9685
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No