Information card for entry 7008738

Structure parameters

• Formula: C13 H28 Cl2 Cu N2 O11 S2
• Calculated formula: C13 H28 Cl2 Cu N2 O11 S2
• SMILES: [Cu]1234([NH]5CC[S]1CC[O]2CC[O]3CC[S]4CC5)[O]=CN(C)C.Cl(=O)(=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: 7.6926 ± 0.0014 Å
• b: 10.479 ± 0.002 Å
• c: 28.649 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2309.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No