Information card for entry 4515085

Structure parameters

• Formula: C13 H18 N3 O2
• Calculated formula: C13 H18 N3 O2
• SMILES: O=[N]1C(C)(C)C(C)(C)N(=O)=C1c1c(C)nccc1
• 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: 18.849 ± 0.01 Å
• b: 7.488 ± 0.004 Å
• c: 19.139 ± 0.01 Å
• α: 90°
• β: 97.82 ± 0.02°
• γ: 90°
• Cell volume: 2676 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No