Information card for entry 4308166

Structure parameters

• Formula: C44 H50 B2 Cl2 Cu F8 N8 O6 S4
• Calculated formula: C44 H50 B2 Cl2 Cu F8 N8 O6 S4
• SMILES: [B](F)(F)(F)[F-].c12nc(ccc1)CSCC[NH+](CCSC2)Cc1c2O[Cu]3([n]4cccc(c24)c(c1)Cl)[n]1cccc2c(cc(C[NH+]4CCSCc5cccc(n5)CSCC4)c(O3)c12)Cl.N(=O)(=O)C.[B](F)(F)(F)[F-].N(=O)(=O)C
• Title of publication: Tuning the Selectivity/Specificity of Fluorescent Metal Ion Sensors Based on N2S2 Pyridine-Containing Macrocyclic Ligands by Changing the Fluorogenic Subunit: Spectrofluorimetric and Metal Ion Binding Studies
• Authors of publication: M. Carla Aragoni; Massimiliano Arca; Andrea Bencini; Alexander J. Blake; Claudia Caltagirone; Greta De Filippo; Francesco A. Devillanova; Alessandra Garau; Thomas Gelbrich; Michael B. Hursthouse; Francesco Isaia; Vito Lippolis; Marta Mameli; Palma Mariani; Barbara Valtancoli; Claire Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4548 - 4559
• a: 6.757 ± 0.0017 Å
• b: 25.205 ± 0.006 Å
• c: 15.048 ± 0.004 Å
• α: 90°
• β: 100.38 ± 0.02°
• γ: 90°
• Cell volume: 2520.9 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• 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: 0.1234
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No