Information card for entry 4080907

Structure parameters

• Formula: C85 H70 Au3 Br Cu O4 P3
• Calculated formula: C85 H70 Au3 Br Cu O4 P3
• SMILES: [Au](C#CC(O)(c1ccccc1)c1ccccc1)[P](C([P]([Au]1)(c2ccccc2)c2ccccc2)[P]([Au][C]2#[C]([Cu]23(Br)[C]1#[C]3C(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Toward Luminescence Vapochromism of Tetranuclear AuI‒CuIClusters
• Authors of publication: Shakirova, Julia R.; Grachova, Elena V.; Melnikov, Alexei S.; Gurzhiy, Vladislav V.; Tunik, Sergey P.; Haukka, Matti; Pakkanen, Tapani A.; Koshevoy, Igor O.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4061
• a: 21.461 ± 0.0015 Å
• b: 14.7834 ± 0.0009 Å
• c: 25.4063 ± 0.0016 Å
• α: 90°
• β: 112.321 ± 0.001°
• γ: 90°
• Cell volume: 7456.6 ± 0.8 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No