Information card for entry 7150026

Structure parameters

• Formula: C67 H70 Cl2 N4 O12
• Calculated formula: C67 H70 Cl2 N4 O12
• SMILES: C1c2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(N(=O)=O)c2)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c1cc(N(=O)=O)c2)OCC=C)OCCCCN1C(=O)c2ccccc2C1=O)OCC=C)OCCCCN1C(=O)c2ccccc2C1=O.C(Cl)Cl
• 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: 13.4904 ± 0.0006 Å
• b: 14.1373 ± 0.0007 Å
• c: 17.7409 ± 0.0008 Å
• α: 83.459 ± 0.004°
• β: 69.464 ± 0.004°
• γ: 76.454 ± 0.004°
• Cell volume: 3078.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2944
• Weighted residual factors for all reflections included in the refinement: 0.3124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No