Information card for entry 7110669

Structure parameters

• Formula: C121 H139 Cl2 O S24
• Calculated formula: C121 H105 Cl2 O S24
• Title of publication: Synthesis and structural analysis of mercaptothiacalix[4]arene
• Authors of publication: Rao, Photon; Hosseini, Mir Wais; Cian, André De; Fischer, Jean
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 2169
• a: 14.9058 ± 0.0004 Å
• b: 18.86 ± 0.0004 Å
• c: 24.56 ± 0.0007 Å
• α: 84.044 ± 0.002°
• β: 80.888 ± 0.002°
• γ: 78.386 ± 0.002°
• Cell volume: 6659.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.194
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.353
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections: 5.885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.392
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No