Information card for entry 4102826

Structure parameters

• Formula: C60 H60 Cu4 I4 P4
• Calculated formula: C60 H60 Cu4 I4 P4
• SMILES: C(C=C)[P](c1ccccc1)(c1ccccc1)[Cu]12[I]3[Cu]4([I]5[Cu]3([I]1[Cu]5([I]24)[P](CC=C)(c1ccccc1)c1ccccc1)[P](CC=C)(c1ccccc1)c1ccccc1)[P](CC=C)(c1ccccc1)c1ccccc1
• Title of publication: Mechanochromic and Thermochromic Luminescence of a Copper Iodide Cluster
• Authors of publication: Sandrine Perruchas; Xavier F. Le Goff; Sébastien Maron; Isabelle Maurin; François Guillen; Alain Garcia; Thierry Gacoin; Jean-Pierre Boilot
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10967 - 10969
• a: 15.596 ± 0.001 Å
• b: 15.596 ± 0.001 Å
• c: 12.165 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2959 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No