Information card for entry 7160610

Structure parameters

• Formula: C15 H10 I N3 O S
• Calculated formula: C15 H10 I N3 O S
• Title of publication: Microwave assisted cobalt(III)-catalysed C-H aminocarbonylation reactions with isocyanates for the synthesis of thiophenecarboxamides.
• Authors of publication: Taboada-Seras, Borja; Santiago, Carlos; Sustatxa, Eider; Carral-Menoyo, Asier; Sotomayor, Nuria; Lete, Esther
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 31
• Pages of publication: 7283 - 7293
• a: 8.55121 ± 0.00011 Å
• b: 17.91412 ± 0.00018 Å
• c: 10.37495 ± 0.00013 Å
• α: 90°
• β: 113.005 ± 0.0015°
• γ: 90°
• Cell volume: 1462.92 ± 0.03 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 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: 0.0649
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No