Information card for entry 4079189

Structure parameters

• Formula: C28 H64 Cu4 I4 N30 O2 P4
• Calculated formula: C28 H64 Cu4 I4 N30 O2 P4
• SMILES: I[Cu]([P]12C[N+]3(CN(C1)CN(C2)C3)C)([P]12C[N+]3(CN(C1)C[N](C2)(C3)[Cu]1(N=N#N)(N=N#N)[N](=N#N)[Cu](N=N#N)(N=N#N)([N]1=N#N)[N]12C[P]3(C[N+](CN(C3)C1)(C2)C)[Cu](I)(I)[P]12C[N+]3(CN(C1)CN(C2)C3)C)C)I.O.O
• Title of publication: Unprecedented Mixed-Valence Cu(I)/Cu(II) Complex Derived fromN-Methyl-1,3,5-triaza-7-phosphaadamantane: Synthesis, Structural Features, and Magnetic Properties
• Authors of publication: Kirillov, Alexander M.; Filipowicz, Małgorzata; Guedes da Silva, M. Fátima C.; Kłak, Julia; Smoleński, Piotr; Pombeiro, Armando J. L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7921
• a: 7.589 ± 0.004 Å
• b: 13.7459 ± 0.0012 Å
• c: 14.8097 ± 0.0018 Å
• α: 109.43 ± 0.008°
• β: 101.394 ± 0.005°
• γ: 98.23 ± 0.007°
• Cell volume: 1391.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No