Information card for entry 7203580

Structure parameters

• Common name: 3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl) -1-methyl-pyridinium trifluoromethanesulfonate
• Chemical name: 3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl) -1-methyl-pyridinium trifluoromethanesulfonate
• Formula: C21 H30 F3 N5 O7 S
• Calculated formula: C21 H30 F3 N5 O7 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=N1=C([N](=O)C(C1(C)C)(C)C)c1c[n+](cc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C
• Title of publication: Pyridine-substituted nitronyl nitroxide biradicals: a triplet (S = 1) ground state lasting out N-methylation
• Authors of publication: Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 4146
• a: 12.627 ± 0.004 Å
• b: 19.833 ± 0.006 Å
• c: 11.46 ± 0.004 Å
• α: 90°
• β: 96.049 ± 0.004°
• γ: 90°
• Cell volume: 2854 ± 1.6 ų
• Cell temperature: 143.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No