Information card for entry 7713183

Structure parameters

• Formula: C12 H15 N6 O2
• Calculated formula: C12 H15 N6 O2
• SMILES: n12nc(nc1nccc2)C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: Syntheses and magnetic properties of a bis-bidentate nitronyl nitroxide radical based on triazolopyrimidine and its metal complexes
• Authors of publication: Xia, Cheng-Cai; Zhang, Xinyu; Zhang, Chengcheng; Li, Gang; Wei, Haiyan; Wang, Xin-Yi
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 6.4642 ± 0.0015 Å
• b: 10.078 ± 0.002 Å
• c: 20.367 ± 0.004 Å
• α: 90°
• β: 95.559 ± 0.007°
• γ: 90°
• Cell volume: 1320.6 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No