Information card for entry 7153436

Structure parameters

• Formula: C41 H60 N10 O3
• Calculated formula: C41 H60 N10 O3
• SMILES: [nH]1c2C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c1cc2)(C)C)cc6)(CCc1nnn(c1)CCCCn1nnc(c1)CC3)C)cc5)(C)C)cc4)C.OC.OC.OC
• Title of publication: Calix[4]pyrrole-based anion transporters with tuneable transport properties.
• Authors of publication: Yano, Masafumi; Tong, Christine C.; Light, Mark E.; Schmidtchen, Franz P.; Gale, Philip A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4356 - 4363
• a: 10.0844 ± 0.0002 Å
• b: 12.613 ± 0.0003 Å
• c: 32.3426 ± 0.0007 Å
• α: 90°
• β: 98.77 ± 0.001°
• γ: 90°
• Cell volume: 4065.7 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No