Information card for entry 4000825

Structure parameters

• Formula: C13 H18 N3 O2
• Calculated formula: C13 H18 N3 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1cc(N)ccc1
• 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: 7.738 ± 0.005 Å
• b: 19.085 ± 0.005 Å
• c: 9.148 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.262 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1320.2 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0716
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No