Information card for entry 4515099

Structure parameters

• Formula: C22 H17 Br Cu F12 N3 O6
• Calculated formula: C22 H17 Br Cu F12 N3 O6
• 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: 15.772 ± 0.002 Å
• b: 12.6309 ± 0.0017 Å
• c: 15.211 ± 0.002 Å
• α: 90°
• β: 108.159 ± 0.004°
• γ: 90°
• Cell volume: 2879.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No