Information card for entry 4023195

Structure parameters

• Chemical name: Cyclohexyl-(3,2',2',5',5'-pentamethyl-1'-oxyl-4,5,2',5'- tetrahydro-3H,1'H-[1,4']biimidazolyl-2-ylidene)-ammonium methyl sulfate
• Formula: C18 H34 N5 O5 S
• Calculated formula: C18 H34 N5 O5.0004 S
• 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: 11.3743 ± 0.0016 Å
• b: 8.1662 ± 0.0008 Å
• c: 12.5872 ± 0.0018 Å
• α: 90°
• β: 92.705 ± 0.012°
• γ: 90°
• Cell volume: 1167.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No