Information card for entry 4070057

Structure parameters

• Formula: C24 H57 Cu I4 N9 O3 P3
• Calculated formula: C24 H57 Cu I4 N9 O3 P3
• SMILES: CC[N+]12C[P]3(CN(C1)CN(C2)C3)[Cu](I)([P]12CN3C[N+](C1)(CN(C2)C3)CC)[P]12CN3C[N+](C1)(CN(C2)C3)CC.[I-].O.[I-].[I-].O.O
• 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: 21.059 ± 0.001 Å
• b: 21.059 Å
• c: 15.2873 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5871.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No