Information card for entry 1570058

Structure parameters

• Formula: C16 H14 S2
• Calculated formula: C16 H14 S2
• Title of publication: Micellar catalysis: a green solution to enable undirected and mild C-H activation of (oligo)thiophenes at the challenging β-position.
• Authors of publication: Hauk, Pascal; Mazan, Valérie; Gallou, Fabrice; Wencel-Delord, Joanna
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12049 - 12055
• a: 5.9394 ± 0.0001 Å
• b: 17.7242 ± 0.0004 Å
• c: 25.3518 ± 0.0006 Å
• α: 90°
• β: 95.735 ± 0.001°
• γ: 90°
• Cell volume: 2655.45 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No