Information card for entry 1503654

Structure parameters

• Formula: C27 H17 F N4
• Calculated formula: C27 H17 F N4
• SMILES: NC1=C(C(=C(C(C1(C#N)C#N)c1ccc(F)cc1)c1ccccc1)c1ccccc1)C#N
• Title of publication: Green Method for the Synthesis of Highly Substituted Cyclohexa-1,3-diene, Polyhydroindene, Polyhydronaphthalene, Isochromene, Isothiochromene, and Isoquinoline Derivatives in Ionic Liquids
• Authors of publication: Wang, Xiang-Shan; Wu, Jian-Rong; Zhou, Jie; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1011
• a: 10.721 ± 0.002 Å
• b: 14.43 ± 0.003 Å
• c: 14.681 ± 0.003 Å
• α: 90°
• β: 91.134 ± 0.004°
• γ: 90°
• Cell volume: 2270.8 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1139
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No