Information card for entry 4070058

Structure parameters

• Formula: C18 H38 Cu3 I5 N6 P2
• Calculated formula: C18 H38 Cu3 I5 N6 P2
• SMILES: [I]12[Cu]([I]3[Cu]41(I)[I][Cu]234I)([P]12CN3CN(C1)C[N+](C2)(C3)CCC)[P]12CN3CN(C1)C[N+](C2)(C3)CCC
• Title of publication: Copper(I) Iodide Complexes Derived fromN-Alkyl-1,3,5-triaza-7-phosphaadamantanes: Synthesis, Crystal Structures, Photoluminescence, and Identification of the Unprecedented {Cu3I5}2−Cluster
• Authors of publication: Kirillov, Alexander M.; Smoleński, Piotr; Ma, Zhen; da Silva, M. Fátima C. Guedes; Haukka, Matti; Pombeiro, Armando J. L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6425
• a: 12.176 ± 0.0011 Å
• b: 9.4131 ± 0.0009 Å
• c: 14.5144 ± 0.001 Å
• α: 90°
• β: 107.862 ± 0.005°
• γ: 90°
• Cell volume: 1583.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No