Information card for entry 7154056

Structure parameters

• Chemical name: 2,3-dimethy-5-thiophen-2-yl-pyrazine
• Formula: C10 H10 N2 S
• Calculated formula: C10 H10 N2 S
• SMILES: s1cccc1c1nc(c(nc1)C)C
• Title of publication: Iridium-catalyzed C-H borylation of pyridines.
• Authors of publication: Sadler, Scott A.; Tajuddin, Hazmi; Mkhalid, Ibraheem A. I.; Batsanov, Andrei S.; Albesa-Jove, David; Cheung, Man Sing; Maxwell, Aoife C.; Shukla, Lena; Roberts, Bryan; Blakemore, David C.; Lin, Zhenyang; Marder, Todd B.; Steel, Patrick G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7318 - 7327
• a: 7.1352 ± 0.0019 Å
• b: 12.292 ± 0.003 Å
• c: 11.175 ± 0.003 Å
• α: 90°
• β: 94.168 ± 0.004°
• γ: 90°
• Cell volume: 977.5 ± 0.4 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153981
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No