Information card for entry 1540719

Structure parameters

• Chemical name: chemosensor S2
• Formula: C61 H44 Cl3 N7 O11
• Calculated formula: C61 H44 Cl3 N7 O11
• SMILES: ClC(Cl)Cl.O1c2c(c3ccccc3cc2C#Cc2ccc(OC)cc2)c2c(OCC(=O)Nc3nc(NC(=O)c4cc(C(=O)Nc5nc(NC(=O)C1)ccc5)cc(N(=O)=O)c4)ccc3)c(cc1ccccc21)C#Cc1ccc(OC)cc1.O
• Title of publication: Determination of enantiomeric excess of carboxylates by fluorescent macrocyclic sensors
• Authors of publication: Akdeniz, Ali; Minami, Tsuyoshi; Watanabe, Sagiri; Yokoyama, Maki; Ema, Tadashi; Anzenbacher, Pavel
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2016
• a: 9.617 ± 0.011 Å
• b: 16.2 ± 0.019 Å
• c: 37.85 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5897 ± 12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2332
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.369
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No