Information card for entry 7228806

Structure parameters

• Formula: C78.5 H97 I4 O11.5
• Calculated formula: C78.5 H97 I4 O11.5
• 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: 16.4002 ± 0.001 Å
• b: 17.5718 ± 0.0008 Å
• c: 19.1603 ± 0.001 Å
• α: 114.995 ± 0.005°
• β: 91.376 ± 0.006°
• γ: 116.803 ± 0.006°
• Cell volume: 4306.9 ± 0.6 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2671
• Residual factor for significantly intense reflections: 0.2203
• Weighted residual factors for significantly intense reflections: 0.4934
• Weighted residual factors for all reflections included in the refinement: 0.5261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No