Information card for entry 4032327

Structure parameters

• Formula: C17 H18 N2
• Calculated formula: C17 H18 N2
• SMILES: C(#CC#CN(C(C)C)C(C)C)c1ccc(C#N)cc1
• 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: 9.246 ± 0.003 Å
• b: 16.491 ± 0.008 Å
• c: 10.257 ± 0.003 Å
• α: 90°
• β: 110.25 ± 0.03°
• γ: 90°
• Cell volume: 1467.3 ± 1 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.1464
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No