Information card for entry 4024161

Structure parameters

• Formula: C14 H12 O2 S2
• Calculated formula: C14 H12 O2 S2
• 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: 8.9805 ± 0.0004 Å
• b: 9.2539 ± 0.0005 Å
• c: 9.8518 ± 0.0007 Å
• α: 66.037 ± 0.005°
• β: 74.034 ± 0.005°
• γ: 62.74 ± 0.004°
• Cell volume: 661.06 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0858
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No