Information card for entry 4315559

Structure parameters

• Formula: C36 H51 Cu F12 N11 Ni O5 P2
• Calculated formula: C36 H51 Cu F12 N11 Ni O5 P2
• SMILES: [Cu]123N4CC[N]1=CC1C(=O)OCCCCCNC=C5C=[N]6[Ni]78[N](CC[N]8=C5)=CC(=CNCCCCCOC(=O)C(C=[N]3CCN2C=1)=C4)C=[N]7CC6.[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: 7.8366 ± 0.0005 Å
• b: 26.6336 ± 0.0017 Å
• c: 22.5131 ± 0.0014 Å
• α: 90°
• β: 94.024 ± 0.004°
• γ: 90°
• Cell volume: 4687.3 ± 0.5 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: 0.1057
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No