Information card for entry 4504680

Structure parameters

• Formula: C12 H8 Cu N5
• Calculated formula: C12 H8 Cu N5
• Title of publication: From One- to Three-Dimensional Architectures: Supramolecular Isomerism of Copper(I) 3,5-Di(4-pyridyl)-1,2,4-triazolate Involving in Situ Ligand Synthesis
• Authors of publication: Zhang, Jie-Peng; Lin, Yan-Yong; Huang, Xiao-Chun; Chen, Xiao-Ming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 519
• a: 9.4278 ± 0.0005 Å
• b: 24.7779 ± 0.0014 Å
• c: 10.6761 ± 0.0006 Å
• α: 90°
• β: 113.025 ± 0.001°
• γ: 90°
• Cell volume: 2295.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No