Information card for entry 1504325

Structure parameters

• Formula: C57 H66 Cl2 O7
• Calculated formula: C57 H62 Cl2 O7
• SMILES: Oc1c2ccc3C4c5ccc(c(O)c5C(c13)c1ccccc41)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C.ClCCl.OC.OC
• 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: 11.303 ± 0.002 Å
• b: 12.251 ± 0.003 Å
• c: 21.395 ± 0.004 Å
• α: 75.7 ± 0.03°
• β: 79.57 ± 0.03°
• γ: 62.73 ± 0.03°
• Cell volume: 2543.8 ± 1.2 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: 0.104
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No