Information card for entry 7008739

Structure parameters

• Formula: C11 H24 Cl2 N2 O9 S2 Zn
• Calculated formula: C11 H24 Cl2 N2 O9 S2 Zn
• SMILES: [Zn]1234([S]5CC[O]2CC[S]1CC[N]4(CC5)CCC[NH2]3)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Coordination chemistry of N-aminopropyl pendant arm derivatives of mixed N/S-, and N/S/O-donor macrocycles, and construction of selective fluorimetric chemosensors for heavy metal ions.
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Bencini, Andrea; Blake, Alexander J.; Caltagirone, Claudia; Decortes, Antonello; Demartin, Francesco; Devillanova, Francesco A.; Faggi, Enrico; Dolci, Luisa Stella; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Prodi, Luca; Wilson, Claire; Valtancoli, Barbara; Zaccheroni, Nelsi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 18
• Pages of publication: 2994 - 3004
• a: 15.788 ± 0.002 Å
• b: 9.698 ± 0.001 Å
• c: 13.262 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No