Information card for entry 1503397

Structure parameters

• Formula: C65 H54 Cl6 O6
• Calculated formula: C65 H54 Cl6 O6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2ccc3C4c5ccccc5C(c13)c1c4ccc(Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(C2)c5O)c2ccccc2)c4O)c2ccccc2)c3O)c2ccccc2)c1OC)C.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: 13.746 ± 0.003 Å
• b: 16.676 ± 0.003 Å
• c: 24.705 ± 0.005 Å
• α: 90°
• β: 90.44 ± 0.03°
• γ: 90°
• Cell volume: 5663 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.2673
• Weighted residual factors for all reflections included in the refinement: 0.2768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No