Information card for entry 7109089

Structure parameters

• Common name: 2-(9,10-Anthraquinon-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1H- imidazole-3-oxide-1-oxyl
• 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: 8.2851 ± 0.0017 Å
• b: 18.895 ± 0.004 Å
• c: 11.832 ± 0.002 Å
• α: 90°
• β: 107.7 ± 0.03°
• γ: 90°
• Cell volume: 1764.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.074
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No