Information card for entry 4122365

Structure parameters

• Formula: C64 H80 Cu4 I4 O2 P4 Si4
• Calculated formula: C64 H80 Cu4 I4 O2 P4 Si4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[Si](O[Si](CC[P](c2ccccc2)(c2ccccc2)[Cu]23[I]4[Cu]51[I]1[Cu]46[I]3[Cu]1([I]25)[P](c1ccccc1)(c1ccccc1)CC[Si](O[Si](CC[P]6(c1ccccc1)c1ccccc1)(C)C)(C)C)(C)C)(C)C
• 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: 24.038 ± 0.001 Å
• b: 12.212 ± 0.001 Å
• c: 25.595 ± 0.001 Å
• α: 90°
• β: 102.96 ± 0.001°
• γ: 90°
• Cell volume: 7322.1 ± 0.7 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No