Information card for entry 4117842

Structure parameters

• Formula: C133 H168 Au8 Cu8 O16
• Calculated formula: C133 H168 Au8 Cu8 O16
• SMILES: [C]12#[C](C3(CCCC3)O)[Cu]32[C](#[C]3C2(CCCC2)O)[Au][C]2#[C](C3(CCCC3)O)[Cu]32[C](#[C]3C2(CCCC2)O)[Au]1.c1ccccc1C
• Title of publication: Modulation of Metallophilic Bonds: Solvent-Induced Isomerization and Luminescence Vapochromism of a Polymorphic Au-Cu Cluster
• Authors of publication: Igor O. Koshevoy; Yuh-Chia Chang; Antti J. Karttunen; Matti Haukka; Tapani Pakkanen; Pi-Tai Chou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6564 - 6567
• a: 15.3186 ± 0.0012 Å
• b: 20.945 ± 0.0017 Å
• c: 21.9478 ± 0.0016 Å
• α: 98.87 ± 0.004°
• β: 110.22 ± 0.004°
• γ: 90.562 ± 0.004°
• Cell volume: 6513.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No