Information card for entry 1520038

Structure parameters

• Formula: C26 H24 N2 O4
• Calculated formula: C26 H24 N2 O4
• SMILES: c1(ccccc1)C1N(c2ccccc2)C(=C(CN1c1ccccc1)C(=O)OC)C(=O)OC
• Title of publication: Insight into the strong aggregation-induced emission of low-conjugated racemic C6-unsubstituted tetrahydropyrimidines through crystal-structure‒property relationship of polymorphs
• Authors of publication: Zhu, Qiuhua; Zhang, Yilin; Nie, Han; Zhao, Zujin; Liu, Shuwen; Wong, Kam Sing; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4690
• a: 9.7172 ± 0.0019 Å
• b: 11.762 ± 0.002 Å
• c: 19.84 ± 0.004 Å
• α: 90°
• β: 99.84 ± 0.03°
• γ: 90°
• Cell volume: 2234.2 ± 0.8 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: 0.0831
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No