Information card for entry 4000826

Structure parameters

• Formula: C13 H18 N3 O2
• Calculated formula: C13 H18 N3 O2
• SMILES: [N]1(=O)=C([N](=O)C(C1(C)C)(C)C)c1ccc(cc1)N
• 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: 13.7796 ± 0.0007 Å
• b: 12.3236 ± 0.0006 Å
• c: 16.0651 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2728.1 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1108
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No