Information card for entry 1513938

Structure parameters

• Formula: C24 H18 F6 N4 O2 S
• Calculated formula: C24 H18 F6 N4 O2 S
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=S)Nc1ccccc1N=Nc1ccccc1C(=O)OCC
• Title of publication: Photoswitchable thioureas for the external manipulation of catalytic activity.
• Authors of publication: Osorio-Planes, Laura; Rodríguez-Escrich, Carles; Pericàs, Miquel A
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1704 - 1707
• a: 8.695 ± 0.005 Å
• b: 9.993 ± 0.005 Å
• c: 13.764 ± 0.008 Å
• α: 80.053 ± 0.017°
• β: 87.203 ± 0.018°
• γ: 75.852 ± 0.017°
• Cell volume: 1142.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No