Information card for entry 4133814

Structure parameters

• Formula: C92 H73 B Cl4 Cu4 F4 P6
• Calculated formula: C92 H73 B Cl4 Cu4 F4 P6
• SMILES: [B](F)(F)(F)[F-].C(Cl)Cl.[P]1(c2cccc3[c]42[Cu]256c7c8[P](c9ccccc9)(c9ccccc9)[Cu]912[P](c1c2c([P](c%10ccccc%10)(c%10ccccc%10)[Cu]6([P](c7ccc8)(c6ccccc6)c6ccccc6)([P]3(c3ccccc3)c3ccccc3)[Cu]4592)ccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: A Small Cationic Organo-Copper Cluster as Thermally Robust Highly Photo- and Electro Luminescent Material.
• Authors of publication: Olaru, Marian; Rychagova, Elena; Ketkov, Sergey Yu; Shynkarenko, Yevhen; Yakunin, Sergii; Kovalenko, Maksym V.; Yablonskiy, Artem; Andreev, Boris A.; Kleemiss, Florian; Beckmann, Jens; Vogt, Matthias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 22.402 ± 0.004 Å
• b: 17.97 ± 0.004 Å
• c: 20.744 ± 0.004 Å
• α: 90°
• β: 106.15 ± 0.03°
• γ: 90°
• Cell volume: 8021 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No