Information card for entry 4515084

Structure parameters

• Formula: C13 H18 N3 O2
• Calculated formula: C13 H18 N3 O2
• SMILES: O=[N]1C(C)(C)C(C)(C)N(=O)=C1c1cncc(C)c1
• Title of publication: Ligand Structure Effects on Molecular Assembly and Magnetic Properties of Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide Derivatives
• Authors of publication: Sherstobitova, Tatiana; Maryunina, Kseniya; Tolstikov, Svyatoslav; Letyagin, Gleb; Romanenko, Galina; Nishihara, Sadafumi; Inoue, Katsuya
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 17160
• a: 10.5314 ± 0.0006 Å
• b: 10.6302 ± 0.0006 Å
• c: 13.7164 ± 0.0008 Å
• α: 102.443 ± 0.003°
• β: 98.834 ± 0.003°
• γ: 114.216 ± 0.002°
• Cell volume: 1316.11 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No