Information card for entry 1516730

Structure parameters

• Formula: C34 H28 Cu4 I4 N2 P2
• Calculated formula: C34 H28 Cu4 I4 N2 P2
• SMILES: [n]12c(cccc1)[P](c1ccccc1)(c1ccccc1)[Cu]1345[I]67[Cu]89([I][Cu]2468)([I]3)[Cu]57([n]2c(cccc2)[P]9(c2ccccc2)c2ccccc2)[I]1
• Title of publication: Mechanochemical preparation of copper iodide clusters of interest for luminescent devices.
• Authors of publication: Maini, Lucia; Mazzeo, Paolo P.; Farinella, Francesco; Fattori, Valeria; Braga, Dario
• Journal of publication: Faraday discussions
• Year of publication: 2014
• Journal volume: 170
• Pages of publication: 93 - 107
• a: 16.7222 ± 0.0003 Å
• b: 13.9164 ± 0.0003 Å
• c: 16.4466 ± 0.0003 Å
• α: 90°
• β: 99.688 ± 0.002°
• γ: 90°
• Cell volume: 3772.75 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No