Information card for entry 7024564

Structure parameters

• Formula: C26 H40 N2 O6 S2 Zn
• Calculated formula: C26 H40 N2 O6 S2 Zn
• SMILES: [Zn]12(S/C(C(=O)O1)=C\c1occc1)S/C(=C\c1occc1)C(=O)O2.[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
• Title of publication: Chemical and in vitro study of the potential of 3-(aryl)-2-sulfanylpropenoic acids and their Zn(II) complexes as protective agents against cadmium toxicity.
• Authors of publication: Casas, J. S.; Castellano, E. E.; Couce, M. D.; García-Vega, M; Sánchez, A; Sánchez-González, A; Sordo, J.; Varela, J. M.; Vázquez López, E M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3931 - 3943
• a: 9.0837 ± 0.0011 Å
• b: 12.8696 ± 0.0015 Å
• c: 14.8088 ± 0.0017 Å
• α: 69.626 ± 0.002°
• β: 75.541 ± 0.002°
• γ: 81.68 ± 0.002°
• Cell volume: 1568.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No