Information card for entry 4024160

Structure parameters

• Formula: C33 H33.25 O4 S4
• Calculated formula: C33 H33.25 O4 S4
• Title of publication: Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structures, Conformational Behavior
• Authors of publication: Hana Dvořáková; Jan Lang; Jiří Vlach; Jan Sýkora; Michal Čajan; Michal Himl; Michaela Pojarová; Ivan Stibor; Pavel Lhoták
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7157 - 7166
• a: 10.516 ± 0.0002 Å
• b: 18.8366 ± 0.0003 Å
• c: 31.7909 ± 0.0006 Å
• α: 90.1202 ± 0.0006°
• β: 94.7055 ± 0.0008°
• γ: 94.91 ± 0.0008°
• Cell volume: 6252.8 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No