Information card for entry 7032028

Structure parameters

• Formula: C13 H9 N7 O8 S2 Zn
• Calculated formula: C13 H9 N7 O8 S2 Zn
• SMILES: c12C(=O)[N](=C3NC=CS3)[Zn]3([n]2c(ccc1)C(=O)[N]3=C1NC=CS1)(ON(=O)=O)ON(=O)=O
• Title of publication: Mononuclear complexes of amide-based ligands containing appended functional groups: role of secondary coordination spheres on catalysis.
• Authors of publication: Bansal, Deepak; Kumar, Gulshan; Hundal, Geeta; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14865 - 14875
• a: 18.3285 ± 0.0016 Å
• b: 13.1608 ± 0.0011 Å
• c: 7.6191 ± 0.0007 Å
• α: 90°
• β: 104.262 ± 0.004°
• γ: 90°
• Cell volume: 1781.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No