Information card for entry 4032332

Structure parameters

• Formula: C15 H14 N2 S
• Calculated formula: C15 H14 N2 S
• SMILES: s1c(c2ccc(cc2)C#N)ccc1N1CCCC1
• Title of publication: Use of Stable Amine-Capped Polyynes in the Regioselective Synthesis of Push-Pull Thiophenes.
• Authors of publication: Pigulski, Bartłomiej; Męcik, Patrycja; Cichos, Jakub; Szafert, Sławomir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1487 - 1498
• a: 6.096 ± 0.002 Å
• b: 7.633 ± 0.002 Å
• c: 27.289 ± 0.008 Å
• α: 90°
• β: 91.67 ± 0.03°
• γ: 90°
• Cell volume: 1269.2 ± 0.7 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No