Information card for entry 1545273

Structure parameters

• Formula: C26 H30 N6 O2
• Calculated formula: C26 H30 N6 O2
• SMILES: Oc1cc(N(CC)CC)ccc1/C=N\C(=C(/N=C/c1c(O)cc(N(CC)CC)cc1)C#N)C#N
• Title of publication: Rational Design of a Red-Emissive Fluorophore with AIE and ESIPT Characteristics and Its Application in Light-Up Sensing of Esterase.
• Authors of publication: Peng, Lu; Xu, Shidang; Zheng, Xiaokun; Cheng, Xiamin; Zhang, Ruoyu; Liu, Jie; Liu, Bin; Tong, Aijun
• Journal of publication: Analytical chemistry
• Year of publication: 2017
• Journal volume: 89
• Journal issue: 5
• Pages of publication: 3162 - 3168
• a: 15.8245 ± 0.0003 Å
• b: 8.2945 ± 0.0002 Å
• c: 19.2897 ± 0.0004 Å
• α: 90°
• β: 106.414 ± 0.002°
• γ: 90°
• Cell volume: 2428.71 ± 0.09 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No