Information card for entry 4023194

Structure parameters

• Chemical name: 2',2',5',5'-tetramethyl-1'-oxyl-4,5,2',5'-tetrahydro-3H,1'H- [1,4']biimidazolyl-2-thione
• Formula: C10 H17 N4 O S
• Calculated formula: C10 H17 N4 O S
• SMILES: S=C1N(C2=NC([N](=O)C2(C)C)(C)C)CCN1
• Title of publication: Studies toward the Synthesis of 4-(2-R-ethyl)amino-2,2,5,5-tetramethyl-3-imidazoline 1-Oxyls. Nucleophilic Substitution of Bromide in the N-Alkyl Chain of the 1,2,4-Oxadiazol-2-one Precursor
• Authors of publication: Julya F. Polienko; Thomas Schanding; Yury V. Gatilov; Igor A. Grigor'ev; Maxim A. Voinov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 502 - 510
• a: 7.2974 ± 0.0014 Å
• b: 15.2206 ± 0.0013 Å
• c: 11.3294 ± 0.0013 Å
• α: 90°
• β: 103.27 ± 0.011°
• γ: 90°
• Cell volume: 1224.8 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No