Information card for entry 4305563

Structure parameters

• Formula: C19 H21 Cd N5 O6 S2
• Calculated formula: C19 H21 Cd N5 O6 S2
• SMILES: [Cd]1234([S]5Cc6[n]2c2c(cc6)ccc6c2[n]3c(cc6)C[S]1CC[N]4(CC5)C)(ON(=O)=O)ON(=O)=O
• Title of publication: Interaction of Mixed-Donor Macrocycles Containing the 1,10-Phenanthroline Subunit with Selected Transition and Post-Transition Metal Ions: Metal Ion Recognition in Competitive Liquid-Liquid Solvent Extraction of CuII, ZnII, PbII, CdII, AgI, and HgII
• Authors of publication: M. Carla Aragoni; Massimiliano Arca; Andrea Bencini; Silvia Biagini; Alexander J. Blake; Claudia Caltagirone; Francesco Demartin; Greta De Filippo; Francesco A. Devillanova; Alessandra Garau; Karsten Gloe; Francesco Isaia; Vito Lippolis; Barbara Valtancoli; Marco Wenzel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8391 - 8404
• a: 41.363 ± 0.008 Å
• b: 41.363 ± 0.008 Å
• c: 8.056 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11936 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2379
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No