Information card for entry 7022661

Structure parameters

• Formula: C48 H32 Cu F20 N14 O14
• Calculated formula: C48 H32 Cu F20 N14 O14
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)NC(=O)Nc1c[n](ccc1)[Cu]([OH2])([n]1cc(NC(=O)Nc2c(c(c(c(c2F)F)F)F)F)ccc1)([n]1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1)([n]1cc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)ccc1)[OH2].O=N(=O)[O-].O.O=N(=O)[O-].O
• Title of publication: Selective recognition of sulphate in a Cu(II) assisted 1D polymer of a simple pentafluorophenyl substituted pyridyl-urea via second sphere coordination.
• Authors of publication: Akhuli, Bidyut; Ghosh, Pradyut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5818 - 5825
• a: 32.1757 ± 0.0018 Å
• b: 8.1355 ± 0.0005 Å
• c: 25.9525 ± 0.0015 Å
• α: 90°
• β: 119.347 ± 0.001°
• γ: 90°
• Cell volume: 5921.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No