Information card for entry 7108136

Structure parameters

• Formula: C56 H72 Cl3 N4 O5
• Calculated formula: C56 H72 Cl3 N4 O5
• SMILES: ClC(Cl)Cl.O1c2cc(OCCCCC3(c4[nH]c(C(c5[nH]c(C6(C)c7[nH]c(C(c8[nH]c3cc8)(CCCCOc3cc(OCCCC6)cc(C)c3)C)cc7)cc5)(C)CCCC1)cc4)C)cc(c2)C.CO
• Title of publication: Calix[4]pyrroles bearing proximally meso-meso linking straps: synthesis and anion binding properties
• Authors of publication: Ja-Young Park; Kamil Skonieczny; Naoki Aratani; Atsuhiro Osuka; Daniel T. Gryko; Chang-Hee Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8060
• a: 11.7904 ± 0.0006 Å
• b: 12.5321 ± 0.0006 Å
• c: 19.6483 ± 0.001 Å
• α: 72.935 ± 0.003°
• β: 78.389 ± 0.003°
• γ: 68.038 ± 0.003°
• Cell volume: 2560.2 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2272
• Residual factor for significantly intense reflections: 0.1251
• Weighted residual factors for significantly intense reflections: 0.2857
• Weighted residual factors for all reflections included in the refinement: 0.3635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No