Information card for entry 7228807

Structure parameters

• Formula: C73 H91 I4 N3 O11
• Calculated formula: C73 H91 I4 N3 O11
• 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: 22.1144 ± 0.0011 Å
• b: 22.3258 ± 0.0017 Å
• c: 17.2116 ± 0.0006 Å
• α: 90°
• β: 101.036 ± 0.004°
• γ: 90°
• Cell volume: 8340.6 ± 0.8 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2903
• Weighted residual factors for all reflections included in the refinement: 0.3324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No