Information card for entry 2220440

Structure parameters

• Chemical name: 4,4,5,5-Tetramethyl-2-(4-pyridinio)imidazoline-1-oxyl-3-oxide chloride
• Formula: C12 H17 Cl N3 O2
• Calculated formula: C12 H17 Cl N3 O2
• SMILES: [Cl-].O=N1=C([N](=O)C(C1(C)C)(C)C)c1cc[nH+]cc1
• Title of publication: 4,4,5,5-Tetramethyl-2-(4-pyridinio)imidazoline-1-oxyl-3-oxide chloride
• Authors of publication: Chang, Jiu Li; Gao, Zhi Yong; Jiang, Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o200
• a: 10.863 ± 0.014 Å
• b: 11.927 ± 0.015 Å
• c: 11.13 ± 0.015 Å
• α: 90°
• β: 102.81 ± 0.02°
• γ: 90°
• Cell volume: 1406 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes