Information card for entry 1517350

Structure parameters

• Formula: C12 H18 N2 O6
• Calculated formula: C12 H18 N2 O6
• SMILES: C1(=NN[C@@H]([C@H]1C(=O)OCC)C(=O)OCC)C(=O)OCC
• Title of publication: Synthesis and characterization of fluorescent oligo(3,4,5-triethoxycarbonyl-2-pyrazoline)
• Authors of publication: Jia, Xiangxiang; Li, Yan; Xiao, Longqiang; Liu, Lijian
• Journal of publication: Polymer Chemistry
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 4781
• a: 7.8669 ± 0.0013 Å
• b: 10.4681 ± 0.0018 Å
• c: 17.696 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1457.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No