Information card for entry 7228808

Structure parameters

• Formula: C78.5 H100.5 I4 N3.5 O11.5
• Calculated formula: C78.5 H100.5 I4 N3.5 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: 16.7987 ± 0.0004 Å
• b: 20.0128 ± 0.0004 Å
• c: 24.3284 ± 0.0007 Å
• α: 90.053 ± 0.002°
• β: 92.142 ± 0.002°
• γ: 97.4128 ± 0.0019°
• Cell volume: 8104.8 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 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: 0.1307
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2546
• Weighted residual factors for all reflections included in the refinement: 0.3063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No