Information card for entry 1545668

Structure parameters

• Formula: C15 H17 N5 O
• Calculated formula: C15 H17 N5 O
• SMILES: Oc1cc(N(CC)CC)ccc1/C=N/C(=C(\N)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: 9.956 ± 0.002 Å
• b: 7.274 ± 0.0015 Å
• c: 21.198 ± 0.004 Å
• α: 90°
• β: 91.92 ± 0.03°
• γ: 90°
• Cell volume: 1534.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1338
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No