Information card for entry 1556396

Structure parameters

• Formula: C68 H62 Cl6 O8
• Calculated formula: C68 H62 Cl6 O8
• Title of publication: Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives
• Authors of publication: Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 140
• a: 11.466 ± 0.002 Å
• b: 11.708 ± 0.002 Å
• c: 13.256 ± 0.003 Å
• α: 69.828 ± 0.009°
• β: 73.892 ± 0.009°
• γ: 72.609 ± 0.009°
• Cell volume: 1563.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0925
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No