Information card for entry 7152683

Structure parameters

• Formula: C37 H45 N5 O
• Calculated formula: C37 H45 N5 O
• SMILES: CN(C)c1ccc(cc1)C(=O)c1cc2C(C)(C)c3[nH]c(C(C)(C)c4[nH]c(cc4)C(c4[nH]c(cc4)C(c1[nH]2)(C)C)(C)C)cc3
• Title of publication: Inversion of selectivity in anion recognition with conformationally blocked calix[4]pyrroles.
• Authors of publication: Gotor, Raúl; Costero, Ana M.; Gil, Salvador; Parra, Margarita; Ochando, Luis E.; Chulvi, Katherine
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 42
• Pages of publication: 8445 - 8451
• a: 13.17 ± 0.0007 Å
• b: 12.2955 ± 0.0005 Å
• c: 20.5036 ± 0.0009 Å
• α: 90°
• β: 103.669 ± 0.005°
• γ: 90°
• Cell volume: 3226.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1243
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No