Information card for entry 1506559

Structure parameters

• Formula: C52 H72 N4 O4
• Calculated formula: C52 H72 N4 O4
• SMILES: c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2N(C)C)O)O)[NH+](C)C)O)C(C)(C)C)[O-].C(#N)C.C(#N)C
• Title of publication: Preferential axial protonation in a zwitterionic calix[4]arene.
• Authors of publication: Simaan, Samah; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1817 - 1820
• a: 18.578 ± 0.003 Å
• b: 13.143 ± 0.002 Å
• c: 21.494 ± 0.003 Å
• α: 90°
• β: 111.874 ± 0.003°
• γ: 90°
• Cell volume: 4870.4 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No