Information card for entry 7150024

Structure parameters

• Formula: C64 H64 N4 O12
• Calculated formula: C64 H64 N4 O12
• SMILES: C1c2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)N(=O)=O)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(c2)N(=O)=O)OCC=C)OCCCN1C(=O)c2ccccc2C1=O)OCC=C)OCCCN1C(=O)c2ccccc2C1=O
• Title of publication: 1,3-Alternate calix[4]arenes, selectively functionalized by amino groups.
• Authors of publication: Danila, Crenguta; Bolte, Michael; Böhmer, Volker
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 172 - 184
• a: 16.7651 ± 0.0015 Å
• b: 29.395 ± 0.003 Å
• c: 24.507 ± 0.002 Å
• α: 90°
• β: 95.993 ± 0.007°
• γ: 90°
• Cell volume: 12011.3 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2104
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.3033
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No