Information card for entry 1520040

Structure parameters

• Formula: C26 H22 Br2 N2 O4
• Calculated formula: C26 H22 Br2 N2 O4
• SMILES: Brc1ccc(N2C(N(C(=C(C2)C(=O)OC)C(=O)OC)c2ccc(Br)cc2)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: 10.6774 ± 0.0005 Å
• b: 10.7451 ± 0.0007 Å
• c: 12.3472 ± 0.0007 Å
• α: 107.453 ± 0.006°
• β: 103.856 ± 0.005°
• γ: 103.585 ± 0.005°
• Cell volume: 1238.02 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No