Information card for entry 4326598

Structure parameters

• Formula: C61 H110 Cl2 Cu4 I4 P4
• Calculated formula: C60 H108 Cu4 I4 P4
• SMILES: C1(CCCC1)[P]([Cu]12[I]3[Cu]4([I]5[Cu]([I]24)([I]1[Cu]35[P](C1CCCC1)(C1CCCC1)C1CCCC1)[P](C1CCCC1)(C1CCCC1)C1CCCC1)[P](C1CCCC1)(C1CCCC1)C1CCCC1)(C1CCCC1)C1CCCC1
• Title of publication: Thermochromic Luminescence of Copper Iodide Clusters: The Case of Phosphine Ligands
• Authors of publication: Sandrine Perruchas; Cédric Tard; Xavier F. Le Goff; Alexandre Fargues; Alain Garcia; Samia Kahlal; Jean-Yves Saillard; Thierry Gacoin; Jean-Pierre Boilot
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10682 - 10692
• a: 23.922 ± 0.001 Å
• b: 23.922 ± 0.001 Å
• c: 23.922 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13689.7 ± 1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No