Information card for entry 1517531

Structure parameters

• Formula: C33 H28 N2 O2
• Calculated formula: C33 H28 N2 O2
• SMILES: c1cccc(c1)c1c(c2ccccc2)[nH]c(c2c3ccccc3cc3ccccc23)n1.CC(=O)OCC
• 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: 12.859 ± 0.005 Å
• b: 15.737 ± 0.006 Å
• c: 25.688 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5198 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1182
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516718
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No