Information card for entry 7210926

Structure parameters

• Formula: C48 H52 Cu F4 N12 O14 S
• Calculated formula: C48 H40 Cu F4 N12 O14 S
• SMILES: c1ccc(c[n]1[Cu]([OH2])([n]1cccc(c1)NC(=O)Nc1ccc(F)cc1)([n]1cccc(c1)NC(=O)Nc1ccc(F)cc1)([n]1cccc(c1)NC(=O)Nc1ccc(F)cc1)[OH2])NC(=O)Nc1ccc(F)cc1.O=S(=O)([O-])[O-].O.O.O.O
• Title of publication: Effect of coordinating (‒CN) vs. non-coordinating (‒F) substituents in 3-pyridyl urea receptors toward second sphere sulfate recognition: selective crystallisation of CuSO4 from mixtures of competing anions/cations
• Authors of publication: Akhuli, Bidyut; Ghosh, Tamal Kanti; Ghosh, Pradyut
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9472
• a: 17.87 ± 0.002 Å
• b: 17.87 ± 0.002 Å
• c: 7.7402 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No