Information card for entry 4333963

Structure parameters

• Formula: C51 H42 Cl2 Cu2 N3 P3
• Calculated formula: C51 H42 Cl2 Cu2 N3 P3
• SMILES: [Cu]123([Cu]([Cl]1)([P](c1ccccc1)(c1ncccc1)c1ccccc1)([P](c1[n]3cccc1)(c1ccccc1)c1ccccc1)[Cl]2)[P](c1ccccc1)(c1ncccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Characterization of Dinuclear Copper(I) Halide Complexes with P^N Ligands Featuring Exciting Photoluminescence Properties
• Authors of publication: Daniel M. Zink; Michael Bächle; Thomas Baumann; Martin Nieger; Michael Kühn; Cong Wang; Wim Klopper; Uwe Monkowius; Thomas Hofbeck; Hartmut Yersin; Stefan Bräse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2292 - 2305
• a: 14.1948 ± 0.0019 Å
• b: 18.215 ± 0.002 Å
• c: 17.388 ± 0.002 Å
• α: 90°
• β: 98.896 ± 0.004°
• γ: 90°
• Cell volume: 4441.7 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No