Information card for entry 4000827

Structure parameters

• Common name: 2-(para-aminophenyl)-4,4,5,5-tetramethyl-4,5-dihydro- 1H-imidazole-3-oxide-1-oxyl
• Chemical name: 2-(para-aminophenyl)-4,4,5,5-tetramethyl-4,5-dihydro- 1H-imidazole-3-oxide-1-oxyl
• Formula: C13 H18 N3 O2
• Calculated formula: C13 H18 N3 O2
• SMILES: C1(c2ccc(cc2)N)=N(C(C(C)(C)[N]1=O)(C)C)=O
• Title of publication: Aminophenylnitronylnitroxides: Highly Networked Hydrogen-Bond Assembly in Organic Radical Materials
• Authors of publication: Aboaku, Safo; Paduan-Filho, Armando; Bindilatti, Valdir; Oliveira, Nei Fernandes; Schlueter, John A.; Lahti, Paul M.
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 21
• Pages of publication: 4844
• a: 13.7284 ± 0.0006 Å
• b: 12.2673 ± 0.0006 Å
• c: 16.0254 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2698.8 ± 0.2 ų
• Cell temperature: 15 ± 2 K
• Ambient diffraction temperature: 15 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.4428 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No