Information card for entry 7022745

Structure parameters

• Formula: C13 H12 Cu F3 N3 O7 S
• Calculated formula: C13 H12 Cu F3 N3 O7 S
• SMILES: [Cu]12([n]3ccccc3C(=O)N1C(=O)c1[n]2cccc1)([OH2])OS(=O)(=O)C(F)(F)F.O
• Title of publication: Copper(II) assembling with bis(2-pyridylcarbonyl)amidate and N,N'-2,2-phenylenebis(oxamate).
• Authors of publication: Simões, Tatiana R G; Mambrini, Raquel V.; Reis, Daniella O.; Marinho, Maria V.; Ribeiro, Marcos A.; Pinheiro, Carlos B.; Ferrando-Soria, Jesús; Déniz, Mariadel; Ruiz-Pérez, Catalina; Cangussu, Danielle; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5778 - 5795
• a: 14.6006 ± 0.0003 Å
• b: 8.0694 ± 0.0002 Å
• c: 14.7344 ± 0.0003 Å
• α: 90°
• β: 98.067 ± 0.002°
• γ: 90°
• Cell volume: 1718.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No