Information card for entry 1507411

Structure parameters

• Formula: C72 H104 N6 O10 S2
• Calculated formula: C72 H104 N6 O10 S2
• SMILES: CO.CO.c12c3cc(cc1Cc1cc(cc(Cc4cc(cc(Cc5c(c(C3)cc(c5)C(C)(C)C)OCCOC)c4OCC(=O)NCCCNC(=S)NCc3cccc(CNC(=S)NCCCNC(=O)CO2)c3)C(C)(C)C)c1OCCOC)C(C)(C)C)C(C)(C)C
• Title of publication: A novel ditopic receptor and reversal of anion binding selectivity in the presence and absence of bound cation.
• Authors of publication: Tumcharern, Gamolwan; Tuntulani, Thawatchai; Coles, Simon J.; Hursthouse, Michael B.; Kilburn, Jeremy D.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 26
• Pages of publication: 4971 - 4974
• a: 23.8484 ± 0.0009 Å
• b: 20.3212 ± 0.0006 Å
• c: 15.0907 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7313.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No