Information card for entry 4316607

Structure parameters

• Common name: [PY5Me2Cu(NCCH3)](PF6)2
• Formula: C31 H28 Cu F12 N6 P2
• Calculated formula: C31 H25 Cu F12 N6 P2
• SMILES: [Cu]1234[n]5ccccc5C(C)(c5cccc[n]15)c1cccc(C(C)(c5cccc[n]25)c2cccc[n]42)[n]31.[Cu]123([n]4c(C(c5cccc[n]25)(C)c2cccc(C(C)(c5cccc[n]15)c1ccccn1)[n]32)cccc4)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Slow Magnetic Relaxation and Charge-Transfer in Cyano-Bridged Coordination Clusters Incorporating [Re(CN)7]3-/4-
• Authors of publication: Joseph M. Zadrozny; Danna E. Freedman; David M. Jenkins; T. David Harris; Anthony T. Iavarone; Corine Mathonière; Rodolphe Clérac; Jeffrey R. Long
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8886 - 8896
• a: 11.407 ± 0.0006 Å
• b: 12.7561 ± 0.0007 Å
• c: 13.1823 ± 0.0007 Å
• α: 68.789 ± 0.001°
• β: 70.06 ± 0.001°
• γ: 89.688 ± 0.001°
• Cell volume: 1665.7 ± 0.16 ų
• Cell temperature: 159 ± 2 K
• Ambient diffraction temperature: 159 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No