Information card for entry 7022660

Structure parameters

• Formula: C48 H48 Co F15 N13 O12 S
• Calculated formula: C48 H48 Co F15 N13 O12 S
• SMILES: [Co]([n]1cccc(c1)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)([n]1cc(ccc1)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)([n]1cc(ccc1)NC(=O)Nc1c(c(c(c(c1F)F)F)F)F)([O]=CN(C)C)([O]=CN(C)C)OS(=O)(=O)[O-].CN(C)C=O.N(C=O)(C)C.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: 17.833 ± 0.002 Å
• b: 12.8082 ± 0.0017 Å
• c: 26.372 ± 0.003 Å
• α: 90°
• β: 105.751 ± 0.003°
• γ: 90°
• Cell volume: 5797.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No