Information card for entry 7023405

Structure parameters

• Formula: C36 H48 B2 Cl2 F8 N4 O3 S6 Zn
• Calculated formula: C36 H48 B2 Cl2 F8 N4 O3 S6 Zn
• SMILES: [B](F)(F)(F)[F-].[OH2][Zn]12([n]3cccc4c(cc(c(c34)O1)C[NH+]1CCSCCSCCSCC1)Cl)[n]1cccc3c(cc(c(c13)O2)C[NH+]1CCSCCSCCSCC1)Cl.[B](F)(F)(F)[F-]
• 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: 20.349 ± 0.004 Å
• b: 9.0314 ± 0.0016 Å
• c: 25.901 ± 0.005 Å
• α: 90°
• β: 105.22 ± 0.002°
• γ: 90°
• Cell volume: 4593.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No