Information card for entry 1503396

Structure parameters

• Formula: C57.5 H63 Cl2.5 O5
• Calculated formula: C57.5 H63 Cl2.5 O5
• Title of publication: Synthesis, structures, and conformational characteristics of triptycene-derived calix[5]arenes.
• Authors of publication: Tian, Xiao-Hong; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 524 - 527
• a: 11.632 ± 0.002 Å
• b: 11.974 ± 0.002 Å
• c: 20.206 ± 0.004 Å
• α: 86.16 ± 0.03°
• β: 87.59 ± 0.03°
• γ: 64.59 ± 0.03°
• Cell volume: 2536.1 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1117
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2129
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No