Information card for entry 4032331

Structure parameters

• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: O=N(=O)c1ccc(C#CC#CC#CN(C)Cc2ccccc2)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: 6.0498 ± 0.0017 Å
• b: 8.2177 ± 0.0019 Å
• c: 16.171 ± 0.005 Å
• α: 88.79 ± 0.05°
• β: 82.33 ± 0.05°
• γ: 81.94 ± 0.05°
• Cell volume: 788.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1665
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No