Information card for entry 7044133

Structure parameters

• Formula: C48 H49 Cl Cu N5 O5 P2
• Calculated formula: C48 H49 Cl Cu N5 O5 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccnc2c2n[nH]c([n]12)C(C)(C)C.Cl(=O)(=O)(=O)[O-].OCC
• 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: 11.632 ± 0.002 Å
• b: 11.837 ± 0.002 Å
• c: 17.411 ± 0.003 Å
• α: 75.43 ± 0.03°
• β: 85.99 ± 0.03°
• γ: 76.98 ± 0.03°
• Cell volume: 2260.3 ± 0.8 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: 0.0347
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No