Information card for entry 4032315

Structure parameters

• Formula: C14 H18 N O9
• Calculated formula: C14 H18 N O9
• SMILES: O=[N]1[C@](C=C[C@@]1(C(=O)OC)CC(=O)OC)(C(=O)OC)CC(=O)OC.O=[N]1[C@@](C=C[C@]1(C(=O)OC)CC(=O)OC)(C(=O)OC)CC(=O)OC
• Title of publication: Synthesis and Electron Spin Relaxation of Tetracarboxylate Pyrroline Nitroxides.
• Authors of publication: Huang, Shengdian; Paletta, Joseph T.; Elajaili, Hanan; Huber, Kirby; Pink, Maren; Rajca, Suchada; Eaton, Gareth R.; Eaton, Sandra S.; Rajca, Andrzej
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1538 - 1544
• a: 16.3051 ± 0.0007 Å
• b: 6.5192 ± 0.0003 Å
• c: 15.4278 ± 0.0006 Å
• α: 90°
• β: 97.909 ± 0.001°
• γ: 90°
• Cell volume: 1624.32 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No