Information card for entry 7109085

Structure parameters

• Common name: 2-(9,10-Anthraquinon-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H- imidazole-3-oxide-
• Chemical name: 2-(9,10-Anthraquinon-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl
• Formula: C21 H19 N2 O4
• Calculated formula: C21 H19 N2 O4
• SMILES: c1(cc2C(=O)c3ccccc3C(=O)c2cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: 2-(9,10-Anthraquinon-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-3-oxide-1-oxyl: polymorphism in a conjugated anthraquinone-substituted nitronylnitroxide
• Authors of publication: Handan Akpinar; John A. Schlueter; Paul M. Lahti
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3345
• a: 7.323 ± 0.0005 Å
• b: 21.4026 ± 0.0017 Å
• c: 22.3514 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3503.2 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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 all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No