Information card for entry 4335809

Structure parameters

• Formula: C37 H38 Cl Cu N4 O4 P2
• Calculated formula: C37 H38 Cl Cu N4 O4 P2
• SMILES: [Cu]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1c1n[nH]c([n]21)C(C)(C)C.Cl(=O)(=O)(=O)[O-]
• 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: 12.1535 ± 0.0003 Å
• b: 15.9763 ± 0.0003 Å
• c: 19.9227 ± 0.0004 Å
• α: 90°
• β: 106.274 ± 0.001°
• γ: 90°
• Cell volume: 3713.36 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No