Information card for entry 1505889

Structure parameters

• Formula: C57 H60 Cl3 N7 O6
• Calculated formula: C57 H60 Cl3 N7 O6
• SMILES: c12c3c(CN(Cc4ccccc4)Cc4c5c(cc(c4)Cl)CN(Cc4ccccc4)Cc4c(c(cc(c4)Cl)CN(C1)Cc1ccccc1)OCC(=O)NCCN(CCNC(=O)CO3)CCNC(=O)CO5)cc(c2)Cl
• Title of publication: Novel C3v-symmetrical N7-Hexahomotriazacalix[3]cryptand: a highly efficient receptor for halide anions.
• Authors of publication: Kaewtong, Chatthai; Fuangswasdi, Saowarux; Muangsin, Nongnuj; Chaichit, Narongsak; Vicens, Jacques; Pulpoka, Buncha
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1561 - 1564
• a: 13.2968 ± 0.0002 Å
• b: 19.1906 ± 0.0003 Å
• c: 23.6024 ± 0.0005 Å
• α: 90°
• β: 97.599 ± 0.001°
• γ: 90°
• Cell volume: 5969.82 ± 0.18 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.3769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No