Information card for entry 4508634

Structure parameters

• Formula: C70 H76 Cd4 N10 Na2 O26 S2
• Calculated formula: C70 H56 Cd4 N10 Na2 O26 S2
• SMILES: C1[N]2(CN3CN1CN(C2)C3)[Cd]12(OC(=[O]1)c1c(c3c(C(=O)O[Cd](OC(=O)c4ccccc4c4c(C(O[Cd]5([OH2])([OH2])([O]=C(O5)c5c(c6c(C(=O)O[Cd]([OH2])([OH2])(OC(=O)c7c(c8c(C(O2)=O)cccc8)cccc7)N=C=S)cccc6)cccc5)[N]25CN6CN(C2)CN(C5)C6)=O)cccc4)([OH2])([OH2])N=C=S)cccc3)cccc1)([OH2])[OH2].O.O.[Na+].[Na+]
• Title of publication: Anion Effect on the Structural Conformation of Tetranuclear Cadmium(II) Complexes
• Authors of publication: Wang, Ruihu; Yuan, Daqiang; Jiang, Feilong; Han, Lei; Gong, Yaqiong; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1351
• a: 13.3088 ± 0.0003 Å
• b: 13.3356 ± 0.0003 Å
• c: 13.7075 ± 0.0001 Å
• α: 69.329 ± 0.001°
• β: 85.595 ± 0.001°
• γ: 62.947 ± 0.001°
• Cell volume: 2016.89 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No