Information card for entry 4024318

Structure parameters

• Formula: C56 H76 Cl2 N6 O15
• Calculated formula: C56 H75 Cl2 N6 O15
• SMILES: [Cl-].[Cl-].N(Cc1cc2OCCOCCOCCOCCOc3cc(cc(OCCOCCOCCOCCOc(c2)c1)c3)CNC(=O)Nc1ccccc1)C(=O)Nc1ccccc1.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O.O.O
• Title of publication: Anion-Controlled Ion-Pair Recognition of Paraquat by a Bis(m-phenylene)-32-crown-10 Derivative Heteroditopic Host
• Authors of publication: Kelong Zhu; Shijun Li; Feng Wang; Feihe Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1322 - 1328
• a: 11.1724 ± 0.0008 Å
• b: 21.4002 ± 0.0015 Å
• c: 24.7859 ± 0.0017 Å
• α: 90°
• β: 96.294 ± 0.002°
• γ: 90°
• Cell volume: 5890.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No