Information card for entry 7210928

Structure parameters

• Formula: C52 H40 Cu N16 O8 S
• Calculated formula: C52 H40 Cu N16 O8 S
• SMILES: [Cu]([n]1cccc(NC(=O)Nc2ccc(C#N)cc2)c1)([n]1cc(NC(=O)Nc2ccc(cc2)C#N)ccc1)([n]1cccc(NC(=O)Nc2ccc(cc2)C#N)c1)[n]1cc(NC(=O)Nc2ccc(C#N)cc2)ccc1.S(=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: 13.2254 ± 0.0008 Å
• b: 14.6731 ± 0.0009 Å
• c: 17.1748 ± 0.001 Å
• α: 98.663 ± 0.002°
• β: 109.9 ± 0.001°
• γ: 103.784 ± 0.002°
• Cell volume: 2944 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No