Information card for entry 4335803

Structure parameters

• Formula: C29 H29 Br Cu N4 P
• Calculated formula: C29 H29 Br Cu N4 P
• SMILES: Br[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2n[nH]c([n]12)C(C)(C)C
• Title of publication: Synthesis, Characterization, and Photophysical Properties of Heteroleptic Copper(I) Complexes with Functionalized 3-(2'-Pyridyl)-1,2,4-triazole Chelating Ligands
• Authors of publication: Jing-Lin Chen; Xing-Fu Cao; Jin-Yun Wang; Li-Hua He; Zong-Yong Liu; He-Rui Wen; Zhong-Ning Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9727 - 9740
• a: 10.6955 ± 0.0001 Å
• b: 16.9158 ± 0.0002 Å
• c: 15.7249 ± 0.0002 Å
• α: 90°
• β: 97.95 ± 0.001°
• γ: 90°
• Cell volume: 2817.65 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No