Information card for entry 7204036

Structure parameters

• Chemical name: 4-methyl-2,6-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl) phenol
• Formula: C45 H66 N8 O11
• Calculated formula: C46 H58 N8 O10
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1c(O)c(cc(c1)C)C1=N(=O)C(C([N]1=O)(C)C)(C)C.CC(C)C
• Title of publication: Phenol-substituted nitronyl nitroxide biradicals with a triplet (S = 1) ground state
• Authors of publication: Hase, Syuichiro; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 756
• a: 20.206 ± 0.004 Å
• b: 40.405 ± 0.004 Å
• c: 11.888 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9706 ± 3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.816
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No