Information card for entry 4319257

Structure parameters

• Formula: C181 H246 Cs3 N7 O27 S16
• Calculated formula: C181 H237 Cs3 N7 O27 S16
• 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: 28.391 ± 0.002 Å
• b: 31.018 ± 0.003 Å
• c: 22.302 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19640 ± 4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 2.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.676
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No