Information card for entry 7153440

Structure parameters

• Formula: C41 H55 N11 O
• Calculated formula: C41 H55 N11 O
• SMILES: [nH]1c2C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c1cc2)(C)C)cc6)(C)CCc1nnn(c1)CCCCn1nnc(c1)CC3)cc5)(C)C)cc4)C.OC.CC#N
• 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: 11.4229 ± 0.0004 Å
• b: 13.7802 ± 0.0004 Å
• c: 13.8771 ± 0.0004 Å
• α: 102.52 ± 0.002°
• β: 92.138 ± 0.002°
• γ: 113.665 ± 0.001°
• Cell volume: 1934.16 ± 0.11 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: 0.1168
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No