Information card for entry 4502600

Structure parameters

• Formula: C12 H10 Br Cu N6
• Calculated formula: C12 H10 Br Cu N6
• Title of publication: Design and Construction of Coordination Polymers by 4-Amino-3,5-bis(n-pyridyl)-1,2,4-triazole (n= 2, 3, 4) Isomers in a Copper(I) Halide System: Diverse Structures Tuned by Isomeric and Anion Effects
• Authors of publication: Li, Baiyan; Peng, Yu; Li, Guanghua; Hua, Jia; Yu, Yang; Jin, Di; Shi, Zhan; Feng, Shouhua
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2192
• a: 7.7045 ± 0.0002 Å
• b: 13.3663 ± 0.0004 Å
• c: 14.6717 ± 0.0004 Å
• α: 90°
• β: 120.289 ± 0.002°
• γ: 90°
• Cell volume: 1304.65 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No