Information card for entry 2234267

Structure parameters

• Chemical name: Aquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole- κ^2^<i>N</i>^2^,<i>N</i>^3^](trifluoromethanesulfonato-κ<i>O</i>)copper(II) trifluoromethanesulfonate
• Formula: C26 H18 Cu F6 N8 O7 S4
• Calculated formula: C26 H18 Cu F6 N8 O7 S4
• SMILES: c12c3cccc[n]3[Cu]3([n]1nc(c1ccccn1)s2)([n]1c(c2[n]3nc(c3ccccn3)s2)cccc1)[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Aquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ^2^<i>N</i>^2^,<i>N</i>^3^](trifluoromethanesulfonato-κ<i>O</i>)copper(II) trifluoromethanesulfonate
• Authors of publication: Bentiss, Fouad; Outirite, Moha; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m360 - m361
• a: 8.469 ± 0.003 Å
• b: 11.116 ± 0.003 Å
• c: 18.834 ± 0.006 Å
• α: 92.111 ± 0.014°
• β: 90.823 ± 0.014°
• γ: 107.352 ± 0.014°
• Cell volume: 1690.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes