Information card for entry 1505475

Structure parameters

• Formula: C48 H60 N12 O4
• Calculated formula: C48 H60 N12 O4
• SMILES: c1(c2cc(cc1[C@H](c1c(c(cc(c1)C(C)(C)C)[C@@H](c1c(c(cc(c1)C(C)(C)C)[C@H](c1c(c(cc(c1)C(C)(C)C)[C@H]2N=N#N)OC)N=N#N)OC)N=N#N)OC)N=N#N)C(C)(C)C)OC
• Title of publication: The nucleophilic substitution route. A facile method for the fourfold functionalization of the methylene bridges of calix[4]arene.
• Authors of publication: Columbus, Ishay; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 2927 - 2929
• a: 13.531 ± 0.003 Å
• b: 13.512 ± 0.002 Å
• c: 14.864 ± 0.003 Å
• α: 90°
• β: 115.449 ± 0.002°
• γ: 90°
• Cell volume: 2453.9 ± 0.8 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No