Information card for entry 4032135

Structure parameters

• Formula: C12 H14 N O9
• Calculated formula: C12 H14 N O9
• SMILES: O=[N]1C(C=CC1(C(=O)OC)C(=O)OC)(C(=O)OC)C(=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: 16.1787 ± 0.0015 Å
• b: 7.8957 ± 0.0007 Å
• c: 11.6365 ± 0.001 Å
• α: 90°
• β: 105.489 ± 0.005°
• γ: 90°
• Cell volume: 1432.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0395
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No