Information card for entry 7153437

Structure parameters

• Formula: C42 H62 N10 O3
• Calculated formula: C42 H62 N10 O3
• SMILES: [nH]1c2ccc1C(c1[nH]c(C3(c4[nH]c(C(c5[nH]c(C2(C)CCc2nnn(c2)CCCCCn2nnc(c2)CC3)cc5)(C)C)cc4)C)cc1)(C)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: 10.0381 ± 0.0005 Å
• b: 13.1722 ± 0.0006 Å
• c: 31.7659 ± 0.0015 Å
• α: 90°
• β: 96.894 ± 0.002°
• γ: 90°
• Cell volume: 4169.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.2949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No