Information card for entry 7044134

Structure parameters

• Formula: C83 H75 Cl3 Cu2 N5 O8 P4
• Calculated formula: C83 H75 Cl3 Cu2 N5 O8 P4
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c3[n]([Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[n]4c3[n]1[nH]c4C(C)(C)C)ccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCCl
• Title of publication: Synthesis, structure, and photophysical properties of copper(I) triphenylphosphine complexes with functionalized 3-(2′-pyrimidinyl)-1,2,4-triazole ligands
• Authors of publication: Chen, Jing-Lin; Zeng, Xue-Hua; Luo, Yan-Sheng; Wang, Wan-Man; He, Li-Hua; Liu, Sui-Jun; Wen, He-Rui; Wong, Wai-Yeung (Raymond); Huang, S.P.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.376 ± 0.004 Å
• b: 21.438 ± 0.004 Å
• c: 24.102 ± 0.005 Å
• α: 65.81 ± 0.03°
• β: 70.12 ± 0.03°
• γ: 88.58 ± 0.03°
• Cell volume: 7633 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2795
• Weighted residual factors for all reflections included in the refinement: 0.2954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No