Information card for entry 7118933

Structure parameters

• Common name: NIT-2-Pm
• Formula: C11 H15 N4 O2
• Calculated formula: C11 H15 N4 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1ncccn1
• Title of publication: Syntheses and magnetic properties of a pyrimidyl-substituted nitronyl nitroxide radical and its cobalt(ii) complexes.
• Authors of publication: Wang, Jian; Li, Jia-Nan; Zhang, Shao-Liang; Zhao, Xin-Hua; Shao, Dong; Wang, Xin-Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 28
• Pages of publication: 5033 - 5036
• a: 6.211 ± 0.003 Å
• b: 40.769 ± 0.017 Å
• c: 9.646 ± 0.004 Å
• α: 90°
• β: 96.104 ± 0.007°
• γ: 90°
• Cell volume: 2428.7 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1756
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No