Information card for entry 4068677

Structure parameters

• Formula: C14 H30 Cu2 I4 N6 P2
• Calculated formula: C14 H30 Cu2 I4 N6 P2
• SMILES: C[N+]12C[P]3(CN(C1)CN(C3)C2)[Cu]12([Cu]([P]34C[N+]5(C)CN(C4)CN(C3)C5)(I)([I]1)[I]2)I
• Title of publication: Unprecedented Metal-Free C(sp3)−C(sp3) Bond Cleavage: Switching fromN-Alkyl- toN-Methyl-1,3,5-triaza-7-phosphaadamantane
• Authors of publication: Kirillov, Alexander M.; Smoleński, Piotr; Haukka, Matti; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1683
• a: 10.7336 ± 0.0006 Å
• b: 13.5973 ± 0.0009 Å
• c: 18.1057 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No