Information card for entry 4315560

Structure parameters

• Formula: C36 H51 Cu2 F12 N11 O5 P2
• Calculated formula: C36 H51 Cu2 F12 N11 O5 P2
• SMILES: [Cu]123[N]4CC[N]2=CC2C=[N]1CC[N]3=CC(C=4)=CNCCCCCOC(=O)C1=CN3[Cu]45[N](CC3)=CC(C(=O)OCCCCCNC=2)=CN4CC[N]5=C1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.N#CC
• Title of publication: Face-to-Face Dinuclear Scaffolds Composed of Tetraazamacrocyclic Charged and Neutral Complexes
• Authors of publication: Katarzyna Szczepaniak; Urszula E. Wawrzyniak; Jarosław Kowalski; Iwona Mames; Renata Bilewicz; Przemysław Kalicki; Bohdan Korybut-Daszkiewicz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4491 - 4498
• a: 7.804 ± 0.0004 Å
• b: 26.7195 ± 0.0012 Å
• c: 22.4128 ± 0.0011 Å
• α: 90°
• β: 93.805 ± 0.003°
• γ: 90°
• Cell volume: 4663.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No