Information card for entry 1517533

Structure parameters

• Formula: C33 H28 N2 O2
• Calculated formula: C33 H28 N2 O2
• SMILES: [nH]1c(nc(c2ccccc2)c1c1ccccc1)c1c2ccccc2cc2ccccc12.C(=O)(OCC)C
• 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: 12.852 ± 0.005 Å
• b: 15.692 ± 0.005 Å
• c: 25.641 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5171 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516720
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No