Information card for entry 4319248

Structure parameters

• Formula: C41 H49 Cl3 O4 S4
• Calculated formula: C41 H49 Cl3 O4 S4
• Title of publication: Systematic Structural Coordination Chemistry of p-tert-Butyltetrathiacalix[4]arene: 1. Group 1 Elements and Congeners
• Authors of publication: Alexander Bilyk; Annegret K. Hall; Jack M. Harrowfield; M. Wais Hosseini; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 672 - 686
• a: 15.824 ± 0.007 Å
• b: 15.824 ± 0.007 Å
• c: 17.383 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4353 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections: 1.664
• Goodness-of-fit parameter for all reflections included in the refinement: 2.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No