Information card for entry 1556398

Structure parameters

• Formula: C66 H58 Br2 Cl4 O8
• Calculated formula: C66 H58 Br2 Cl4 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: 11.493 ± 0.002 Å
• b: 11.851 ± 0.002 Å
• c: 12.708 ± 0.003 Å
• α: 71.48 ± 0.03°
• β: 71.12 ± 0.03°
• γ: 72.93 ± 0.03°
• Cell volume: 1517.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.11
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2566
• Weighted residual factors for all reflections included in the refinement: 0.2809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No