Information card for entry 4127995

Structure parameters

• Formula: C17 H20 N4 O2 S
• Calculated formula: C17 H20 N4 O2 S
• SMILES: c1(nnnn1c1ccccc1)S[C@@H]1CCCCC=C1C(=O)OCC
• Title of publication: Catalytic Cleavage of C(<i>sp</i>²)-C(<i>sp</i>²) Bonds with Rh-Carbynoids.
• Authors of publication: Wang, Zhaofeng; Jiang, Liyin; Sarró, Pau; Suero, Marcos G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 39
• Pages of publication: 15509 - 15514
• a: 6.8171 ± 0.0005 Å
• b: 13.2954 ± 0.0009 Å
• c: 18.339 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1662.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.055
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No