Information card for entry 7210927

Structure parameters

• Formula: C48 H48 Cd F4 N12 O12 S
• Calculated formula: C48 H40 Cd F4 N12 O12 S
• SMILES: c1ccc(c[n]1[Cd]([n]1cc(ccc1)NC(=O)Nc1ccc(F)cc1)([OH2])([n]1cccc(c1)NC(=O)Nc1ccc(F)cc1)([n]1cc(NC(=O)Nc2ccc(F)cc2)ccc1)[OH2])NC(=O)Nc1ccc(F)cc1.O=S(=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: 18.1493 ± 0.0017 Å
• b: 18.1493 ± 0.0017 Å
• c: 7.9703 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2625.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No