Information card for entry 7031039

Structure parameters

• Formula: C13 H11 Cl3 O2 S4 Zn
• Calculated formula: C13 H11 Cl3 O2 S4 Zn
• SMILES: [Zn]12([S]=C3C(O1)=C(SC=C3)C)[S]=C1C=CSC(=C1O2)C.ClC(Cl)Cl
• Title of publication: Ligand-based photooxidations of dithiomaltolato complexes of Ru(ii) and Zn(ii): photolytic CH activation and evidence of singlet oxygen generation and quenching.
• Authors of publication: Bruner, Britain; Walker, Malin Backlund; Ghimire, Mukunda M.; Zhang, Dong; Selke, Matthias; Klausmeyer, Kevin K.; Omary, Mohammad A.; Farmer, Patrick J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 30
• Pages of publication: 11548 - 11556
• a: 8.1418 ± 0.0008 Å
• b: 8.9239 ± 0.0009 Å
• c: 13.7644 ± 0.0013 Å
• α: 73.404 ± 0.003°
• β: 79.141 ± 0.003°
• γ: 75.735 ± 0.003°
• Cell volume: 921.33 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No