Information card for entry 7152684

Structure parameters

• Formula: C46 H54 N6 O2
• Calculated formula: C46 H54 N6 O2
• SMILES: C1(c2c(C(=O)c3ccc(cc3)N(C)C)cc(C(C)(C)c3[nH]c(C(C)(C)c4cc(C(=O)c5ccc(cc5)N(C)C)c(C(c5ccc1[nH]5)(C)C)[nH]4)cc3)[nH]2)(C)C
• 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: 10.051 ± 0.003 Å
• b: 10.22 ± 0.005 Å
• c: 20.088 ± 0.007 Å
• α: 76.98 ± 0.04°
• β: 76.86 ± 0.03°
• γ: 86.88 ± 0.03°
• Cell volume: 1957.8 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2362
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No