Information card for entry 4026330

Structure parameters

• Formula: C67.3 H82.2 Cl3 O6.3
• Calculated formula: C67.3 H82.2 Cl3 O6.3
• SMILES: c1(c2cc(cc1C(c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C2=O)OC)c1c(cc(cc1C)C)C)OC)OC)c1c(cc(cc1C)C)C)C(C)(C)C)OC.C(Cl)(Cl)Cl.CO
• Title of publication: Calix[4]arenes with Two Different Chemical Modifications at the Bridges
• Authors of publication: Lev Kuno; Silvio E. Biali
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3664 - 3675
• a: 12.9147 ± 0.001 Å
• b: 14.1631 ± 0.0011 Å
• c: 17.6459 ± 0.0014 Å
• α: 88.827 ± 0.001°
• β: 73.188 ± 0.001°
• γ: 81.017 ± 0.001°
• Cell volume: 3050.8 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0807
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No