Information card for entry 7241140

Structure parameters

• Formula: C21 H12 O3 S
• Calculated formula: C21 H12 O3 S
• SMILES: s1c2c3c4c5ccccc5C(=O)c4ccc3ccc2cc1C(=O)OC
• Title of publication: Helically shaped cation receptor: design, synthesis, characterisation and first application to ion transport
• Authors of publication: Boufroura, Hamza; Plais, Romain; Poyer, Salomé; Gaucher, Anne; Marrot, Jérome; Clavier, Gilles; Legrand, François-Xavier; Huin, Cécile; Guégan, Philippe; Prim, Damien; Salpin, Jean-Yves
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 52
• Pages of publication: 31670 - 31679
• a: 3.8428 ± 0.0003 Å
• b: 36.328 ± 0.003 Å
• c: 11.0693 ± 0.0008 Å
• α: 90°
• β: 91.93 ± 0.004°
• γ: 90°
• Cell volume: 1544.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No