Information card for entry 7104465

Structure parameters

• Formula: C40 H59 N7 O2
• Calculated formula: C40 H59 N7 O2
• SMILES: CO.CO.c12C3(c4[nH]c(C(c5ccc(C(c6ccc([nH]6)C(c(cc1)[nH]2)(C)C)(C)CCCCCc1cn(CCCCC3)nn1)[nH]5)(C)C)cc4)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: 10.2826 ± 0.0002 Å
• b: 20.5801 ± 0.0006 Å
• c: 35.641 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7542.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No