Information card for entry 7118350

Structure parameters

• Formula: C23 H23 Br N2 O5
• Calculated formula: C23 H21 Br N2 O5
• SMILES: [Br-].O=C(OC)c1cc(cc(C[n+]2ccc(/C=C/c3ccncc3)cc2)c1)C(=O)OC.O
• Title of publication: A dual-stimuli responsive small molecule organic material with tunable multi-state response showing turn-on luminescence and photocoloration.
• Authors of publication: Zhang, Ya-Jun; Chen, Cheng; Tan, Bin; Cai, Li-Xuan; Yang, Xiao-Dong; Zhang, Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 13
• Pages of publication: 2835 - 2838
• a: 14.4012 ± 0.0006 Å
• b: 10.1201 ± 0.0005 Å
• c: 15.5792 ± 0.0007 Å
• α: 90°
• β: 97.623 ± 0.004°
• γ: 90°
• Cell volume: 2250.47 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No