Information card for entry 4122366

Structure parameters

• Formula: C65 H81 Cl3 Cu4 I4 O2 P4 Si4
• Calculated formula: C64.5 H80.5 Cl1.5 Cu4 I4 O2 P4 Si4
• SMILES: [I]12[Cu]3456[I]7[Cu]891([I]1[Cu]%10%11248[I]3[Cu]5791%10[P](c1ccccc1)(c1ccccc1)CC[Si](O[Si](CC[P]%11(c1ccccc1)c1ccccc1)(C)C)(C)C)[P](CC[Si](O[Si](CC[P]6(c1ccccc1)c1ccccc1)(C)C)(C)C)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Polymorphic copper iodide clusters: insights into the mechanochromic luminescence properties.
• Authors of publication: Benito, Quentin; Le Goff, Xavier F.; Maron, Sébastien; Fargues, Alexandre; Garcia, Alain; Martineau, Charlotte; Taulelle, Francis; Kahlal, Samia; Gacoin, Thierry; Boilot, Jean-Pierre; Perruchas, Sandrine
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11311 - 11320
• a: 13.842 ± 0.001 Å
• b: 21.994 ± 0.001 Å
• c: 27.547 ± 0.001 Å
• α: 68.732 ± 0.001°
• β: 88.849 ± 0.001°
• γ: 89.974 ± 0.001°
• Cell volume: 7813.5 ± 0.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No