Information card for entry 1551719

Structure parameters

• Formula: C24 H26 Br2 Cu F6 N5 O2 P
• Calculated formula: C24 H26 Br2 Cu F6 N5 O2 P
• SMILES: c12c3cc(cc1C=[N]1CCC[N]4=Cc5c(O[Cu]14O2)c(CN(CC[NH2+]C3)CCC#N)cc(c5)Br)Br.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal and Molecular Structure of a Cu(II) Complex with Macrocyclic Ligand of 10,12-dibromo-6-ethylcyanide-3,6,14,18-tetraazapentaicosa-1(25), 8(24),10,12,13,19,21,23-octaene-24,25-diol
• Authors of publication: GOLCHOUBIAN, Hamid; FATEH, Davod Sadeghi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 37
• a: 8.6189 ± 0.0002 Å
• b: 17.9591 ± 0.0007 Å
• c: 18.4009 ± 0.0006 Å
• α: 90°
• β: 102.256 ± 0.0019°
• γ: 90°
• Cell volume: 2783.32 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No