Information card for entry 1503657

Structure parameters

• Formula: C28 H19 Cl N4
• Calculated formula: C28 H19 Cl N4
• SMILES: Clc1ccc([C@H]2C(C(C(=C([C@@H]2c2ccccc2)Cc2ccccc2)C#N)=N)(C#N)C#N)cc1.Clc1ccc([C@@H]2C(C(C(=C([C@H]2c2ccccc2)Cc2ccccc2)C#N)=N)(C#N)C#N)cc1
• 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: 9.1603 ± 0.0019 Å
• b: 18.484 ± 0.004 Å
• c: 14.556 ± 0.003 Å
• α: 90°
• β: 104.556 ± 0.004°
• γ: 90°
• Cell volume: 2385.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No