Information card for entry 1513937

Structure parameters

• Formula: C31 H30 F6 N6 O3 S
• Calculated formula: C31 H30 F6 N6 O3 S
• SMILES: S=C(Nc1cc(N=Nc2cc(cc(c2)C(=O)N2CCCC2)C(=O)N2CCCC2)ccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.O
• 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: 13.442 ± 0.001 Å
• b: 23.75 ± 0.002 Å
• c: 9.908 ± 0.001 Å
• α: 90°
• β: 99.766 ± 0.005°
• γ: 90°
• Cell volume: 3117.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2077
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No