Information card for entry 7107027

Structure parameters

• Formula: C74 H75 Cl12 O6
• Calculated formula: C74 H75 Cl12 O6
• SMILES: O(C)c1c2Cc3cc(C(C)(C)C)cc(Cc4c(OC)cc5c(c4)C4c6ccccc6C5c5c4cc(Cc4cc(C(C)(C)C)cc(Cc6c(OC)cc7C8c(c1)c(C(c1ccccc81)c7c6)c2)c4O)c(OC)c5)c3O.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Triptycene-derived calix[6]resorcinarene-like hosts: synthesis, structure and self-assemblies in the solid state
• Authors of publication: Peng-Fei Li; Chuan-Feng Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12170
• a: 12.717 ± 0.003 Å
• b: 17.24 ± 0.003 Å
• c: 18.924 ± 0.004 Å
• α: 109.86 ± 0.03°
• β: 100.4 ± 0.03°
• γ: 107.82 ± 0.03°
• Cell volume: 3522 ± 2 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: 0.2029
• Residual factor for significantly intense reflections: 0.1819
• Weighted residual factors for significantly intense reflections: 0.43
• Weighted residual factors for all reflections included in the refinement: 0.4428
• Goodness-of-fit parameter for all reflections included in the refinement: 2.396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7107026
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No