Information card for entry 7228805

Structure parameters

• Formula: C66 H71 I4 N O8
• Calculated formula: C66 H71 I4 N O8
• SMILES: c12c3c(c4c(c1)C(c1c(c(c5c(c1)C(c1c(c(c6c(c1)C(c1c(c(c(c(c1)C2CCCCCC)OCO3)C#CI)OCO6)CCCCCC)C#CI)OCO5)CCCCCC)C#CI)OCO4)CCCCCC)C#CI.C(#N)C
• 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: 14.222 ± 0.0002 Å
• b: 24.9361 ± 0.0003 Å
• c: 18.1166 ± 0.0003 Å
• α: 90°
• β: 98.6494 ± 0.0016°
• γ: 90°
• Cell volume: 6351.82 ± 0.16 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No