Information card for entry 7117779

Structure parameters

• Formula: C32 H25 N O
• Calculated formula: C32 H25 N O
• SMILES: O=c1n2c(c3c(c(c2c2ccccc2)CCC)cccc3)c(c2c1cccc2)c1ccccc1
• Title of publication: Rhodium-catalyzed C-H activation of hydrazines leads to isoquinolones with tunable aggregation-induced emission properties
• Authors of publication: Bole Yu; Ying Chen; Mei Hong; Pingping Duan; Shifeng Gan; Hui Chao; Zujin Zhao; Jing Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14365
• a: 17.0755 ± 0.0012 Å
• b: 11.3454 ± 0.0002 Å
• c: 12.5168 ± 0.0002 Å
• α: 90°
• β: 103.806 ± 0.007°
• γ: 90°
• Cell volume: 2354.8 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No