Information card for entry 7228804

Structure parameters

• Formula: C76 H100 I4 O12 S4
• Calculated formula: C76 H100 I4 O12 S4
• Title of publication: Halogen-Bonded Solvates of Tetrahaloethynyl Cavitands
• Authors of publication: Turunen, Lotta; Pan, Fangfang; Beyeh, Ngong Kodiah; Cetina, Mario; Trant, John; Ras, Robin H.A.; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 12.8712 ± 0.0005 Å
• b: 16.8782 ± 0.0007 Å
• c: 20.3485 ± 0.0012 Å
• α: 111.18 ± 0.005°
• β: 95.315 ± 0.004°
• γ: 99.321 ± 0.003°
• Cell volume: 4012.3 ± 0.4 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.1471
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No