Information card for entry 7056657

Structure parameters

• Chemical name: 1
• Formula: C24 H16 O2
• Calculated formula: C24 H16 O2
• SMILES: O(C(=O)c1c2c3c4c(cccc4cc2)ccc3cc1)Cc1ccccc1
• 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: 10.9965 ± 0.0006 Å
• b: 11.8076 ± 0.0008 Å
• c: 13.2007 ± 0.0007 Å
• α: 90°
• β: 92.894 ± 0.005°
• γ: 90°
• Cell volume: 1711.82 ± 0.17 ų
• Cell temperature: 295.2 ± 0.3 K
• Ambient diffraction temperature: 295.2 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No