Information card for entry 1517532

Structure parameters

• Formula: C29 H20.6666 N2 O0.3333
• Calculated formula: C29 H20 N2 O0.333333
• SMILES: c1cccc2c1cc1ccccc1c2c1[nH]c(c(c2ccccc2)n1)c1ccccc1.O
• Title of publication: Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
• Authors of publication: Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3922
• a: 19.548 ± 0.009 Å
• b: 18.292 ± 0.008 Å
• c: 21.819 ± 0.01 Å
• α: 90°
• β: 108.996 ± 0.005°
• γ: 90°
• Cell volume: 7377 ± 6 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: 0.3205
• Residual factor for significantly intense reflections: 0.1879
• Weighted residual factors for significantly intense reflections: 0.3855
• Weighted residual factors for all reflections included in the refinement: 0.4361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516719
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No