Information card for entry 7111471

Structure parameters

• Formula: C21 H33 N2 O3
• Calculated formula: C21 H33 N2 O3
• SMILES: Oc1c(cc(cc1C(C)(C)C)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C(C)(C)C
• Title of publication: Crystallography and magnetism of radicals with hindered hydroxyl groups: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl and 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl
• Authors of publication: Taylor, Patrick; Lahti, Paul M.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 23
• Pages of publication: 2686 - 2688
• a: 17.3092 ± 0.0002 Å
• b: 30.9285 ± 0.0003 Å
• c: 12.1652 ± 0.0001 Å
• α: 90°
• β: 90.8163 ± 0.0005°
• γ: 90°
• Cell volume: 6511.95 ± 0.11 ų
• Cell temperature: 298 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: 0.1279
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No