Information card for entry 4315558

Structure parameters

• Formula: C36 H51 Cu F12 N11 Ni O5 P2
• Calculated formula: C36 H51 Cu F12 N11 Ni O5 P2
• SMILES: [Cu]123[N]4=CC5C=[N]3CC[N]2=CC(C=[N]1CC4)=CNCCCCCOC(=O)C1=CN2[Ni]34[N](=CC(C(=O)OCCCCCNC=5)=CN4CC[N]3=C1)CC2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.O
• 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: 7.862 ± 0.007 Å
• b: 26.82 ± 0.02 Å
• c: 22.446 ± 0.018 Å
• α: 90°
• β: 93.8 ± 0.02°
• γ: 90°
• Cell volume: 4723 ± 7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2171
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No