Information card for entry 7053567

Structure parameters

• Formula: C39 H24 Cu3 F36 N3 O21 P3
• Calculated formula: C39 H24 Cu3 F36 N3 O21 P3
• SMILES: c1(nc(nc(n1)P(=[O][Cu]12(OC(=CC(C(F)(F)F)=[O]1)C(F)(F)F)[O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)(OC)OC)P(=[O][Cu]12(OC(=CC(C(F)(F)F)=[O]1)C(F)(F)F)OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)(OC)OC)P(=[O][Cu]12([O]=C(C=C(C(F)(F)F)O1)C(F)(F)F)[O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)(OC)OC
• Title of publication: C3 symmetric tris(phosphonate)-1,3,5-triazine ligand: homopolymetallic complexes and its radical anion
• Authors of publication: Maxim, Catalin; Matni, Adil; Geoffroy, Michel; Andruh, Marius; Hearns, Nigel G. R.; Clérac, Rodolphe; Avarvari, Narcis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2319
• a: 11.5334 ± 0.0011 Å
• b: 12.8817 ± 0.0017 Å
• c: 23.9 ± 0.003 Å
• α: 76.767 ± 0.014°
• β: 77.375 ± 0.012°
• γ: 78.485 ± 0.014°
• Cell volume: 3330.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1803
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No