Information card for entry 7104467

Structure parameters

• Formula: C44 H69 N7 O3 S3
• Calculated formula: C44 H69 N7 O3 S3
• SMILES: [nH]1c2ccc1C(c1[nH]c(C3(c4[nH]c(C(c5[nH]c(C2(C)CCCCCn2nnc(c2)CCCCC3)cc5)(C)C)cc4)C)cc1)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: 1,2,3-triazole-strapped calix[4]pyrrole: a new membrane transporter for chloride.
• Authors of publication: Fisher, Matthew G; Gale, Philip A; Hiscock, Jennifer R; Hursthouse, Michael B; Light, Mark E; Schmidtchen, Franz P; Tong, Christine C
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 3017 - 3019
• a: 10.4348 ± 0.0002 Å
• b: 22.9357 ± 0.0003 Å
• c: 19.7522 ± 0.0003 Å
• α: 90°
• β: 100.84 ± 0.001°
• γ: 90°
• Cell volume: 4642.93 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No