Information card for entry 7008742

Structure parameters

• Formula: C8 H18 Cd N4 O7 S
• Calculated formula: C8 H18 Cd N4 O7 S
• SMILES: [Cd]123([NH]4CC[S]1CC[NH]2CC[O]3CC4)(ON(=O)=O)ON(=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: 9.775 ± 0.009 Å
• b: 10.351 ± 0.005 Å
• c: 14.61 ± 0.007 Å
• α: 90.195 ± 0.009°
• β: 94.01 ± 0.008°
• γ: 93.062 ± 0.008°
• Cell volume: 1472.5 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No