Information card for entry 1514872

Structure parameters

• Formula: C16 H8 N2 Se
• Calculated formula: C16 H8 N2 Se
• SMILES: [se]1nc2c(n1)c1cccc3ccc4cccc2c4c13
• Title of publication: Synthesis, physical properties and self-assembly behavior of azole-fused pyrene derivatives.
• Authors of publication: Xiao, Jinchong; Xiao, Xuyu; Zhao, Yanlei; Wu, Bo; Liu, Zhenying; Zhang, Xuemin; Wang, Sujuan; Zhao, Xiaohui; Liu, Lei; Jiang, Li
• Journal of publication: Nanoscale
• Year of publication: 2013
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 5420 - 5425
• a: 9.9546 ± 0.0007 Å
• b: 9.6031 ± 0.0007 Å
• c: 12.4807 ± 0.0009 Å
• α: 90°
• β: 105.463 ± 0.001°
• γ: 90°
• Cell volume: 1149.91 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No