Information card for entry 4332620

Structure parameters

• Formula: C12 H8 Br Cu N3 O2
• Calculated formula: C12 H8 Br Cu N3 O2
• SMILES: c1cccc2C(=O)N3[Cu]([n]12)([n]1ccccc1C3=O)Br
• Title of publication: Cu(I) or Cu(I)−Cu(II) Mixed-Valence Complexes of 2,4,6-Tri(2-pyridyl)-1,3,5-triazine: Syntheses, Structures, and Theoretical Study of the Hydrolytic Reaction Mechanism
• Authors of publication: Zhou, Xiao-Ping; Li, Dan; Zheng, Shao-Liang; Zhang, Xuanjun; Wu, Tao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7119 - 7125
• a: 12.3074 ± 0.0015 Å
• b: 14.3586 ± 0.0017 Å
• c: 6.8007 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No