Information card for entry 4032329

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: O1C(OCC1)CN(C#CC#CC#Cc1ccc(cc1)C#N)C
• 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: 5.748 ± 0.002 Å
• b: 9.359 ± 0.003 Å
• c: 14.383 ± 0.005 Å
• α: 83.71 ± 0.03°
• β: 79.77 ± 0.03°
• γ: 74.56 ± 0.03°
• Cell volume: 732.4 ± 0.4 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.109
• 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: Yes
• Has Fobs: No