Information card for entry 7023404

Structure parameters

• Formula: C18 H24 Cl2 N2 O9 S3 Zn
• Calculated formula: C18 H24 Cl2 N2 O9 S3 Zn
• SMILES: [S]12CC[N]34CC[S]5CC[S](CC1)[Zn]245[n]1c(C3)ccc2cccc(O)c12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Zn2+/Cd2+ optical discrimination by fluorescent chemosensors based on 8-hydroxyquinoline derivatives and sulfur-containing macrocyclic units.
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Bencini, Andrea; Caltagirone, Claudia; Garau, Alessandra; Isaia, Francesco; Light, Mark E.; Lippolis, Vito; Lodeiro, Carlos; Mameli, Marta; Montis, Riccardo; Mostallino, M. Cristina; Pintus, Anna; Puccioni, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 40
• Pages of publication: 14516 - 14530
• a: 10.482 ± 0.0006 Å
• b: 11.9852 ± 0.0007 Å
• c: 18.7378 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2354 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No