Information card for entry 7022664

Structure parameters

• Formula: C27 H31 Cu N7 O9 S
• Calculated formula: C27 H31 Cu N7 O9 S
• SMILES: [Cu]([n]1cc(NC(=O)Nc2ccccc2)ccc1)([n]1cc(NC(=O)Nc2ccccc2)ccc1)([OH2])([OH2])[O]=CN(C)C.S(=O)(=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: 32.7 ± 0.005 Å
• b: 10.4949 ± 0.0016 Å
• c: 23.118 ± 0.006 Å
• α: 90°
• β: 129.584 ± 0.002°
• γ: 90°
• Cell volume: 6114 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No