Information card for entry 1545274

Structure parameters

• Formula: C13 H13 N5 O
• Calculated formula: C13 H13 N5 O
• SMILES: Oc1c(ccc(N(C)C)c1)/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: 8.2282 ± 0.0004 Å
• b: 6.994 ± 0.0003 Å
• c: 22.3201 ± 0.0009 Å
• α: 90°
• β: 91.01 ± 0.004°
• γ: 90°
• Cell volume: 1284.28 ± 0.1 ų
• Cell temperature: 298.6 ± 0.4 K
• Ambient diffraction temperature: 298.6 ± 0.4 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: 0.0623
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No