Information card for entry 1517530

Structure parameters

• Formula: C30 H24 N2 O
• Calculated formula: C30 H22 N2 O
• SMILES: c1(c2c3ccccc3cc3ccccc23)nc(c(c2ccccc2)[nH]1)c1ccccc1.OC
• 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: 11.0962 ± 0.0017 Å
• b: 21.8 ± 0.003 Å
• c: 19.774 ± 0.003 Å
• α: 90°
• β: 105.379 ± 0.003°
• γ: 90°
• Cell volume: 4612 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1376
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516717
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No