Information card for entry 7056658

Structure parameters

• Chemical name: lgc-127
• Formula: C18 H12 O2
• Calculated formula: C18 H12 O2
• SMILES: O(c1c2ccc3cccc4ccc(cc1)c2c34)C(=O)C
• Title of publication: High contrast stimuli-responsive luminescence switching of pyrene-1-carboxylic esters triggered by a crystal-to-crystal transition
• Authors of publication: Kong, Qunshou; Zhuang, Weihua; Li, Gaocan; Xu, Yangyang; Jiang, Qing; Wang, Yunbing
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 5.4969 ± 0.0003 Å
• b: 10.735 ± 0.0007 Å
• c: 22.1474 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1306.9 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No