Information card for entry 7115107

Structure parameters

• Formula: C62 H98 Cl9 N7
• Calculated formula: C62 H98 Cl9 N7
• SMILES: [Cl-].[nH]1c2ccc1C(C)(C)c1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C(C)(C)c1[nH]c(cc1)C2(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: The complexation of halide ions by a calix[6]pyrrole
• Authors of publication: Cafeo, Grazia; Kohnke, Franz H.; Torre, Giovanna L. La; White, Andrew J. P.; Williams, David J.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1207
• a: 17.5921 ± 0.0009 Å
• b: 9.9697 ± 0.0007 Å
• c: 20.0503 ± 0.0011 Å
• α: 90°
• β: 90.55 ± 0.004°
• γ: 90°
• Cell volume: 3516.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1635
• Weighted residual factors for significantly intense reflections: 0.1474
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No