Information card for entry 1520042

Structure parameters

• Formula: C26 H22 Br2 N2 O4
• Calculated formula: C26 H22 Br2 N2 O4
• SMILES: Brc1ccc(N2C(N(c3ccc(Br)cc3)C(=C(C2)C(=O)OC)C(=O)OC)c2ccccc2)cc1
• 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: 11.755 ± 0.003 Å
• b: 20.78 ± 0.005 Å
• c: 21.031 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5137 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1609
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No