Information card for entry 7032030

Structure parameters

• Formula: C13 H13 N7 O8 S2 Zn
• Calculated formula: C13 H13 N7 O8 S2 Zn
• SMILES: C1(=[N]2C(=O)c3cccc4[n]3[Zn]2(ON(=O)=O)([N](=C2NCCS2)C4=O)ON(=O)=O)NCCS1
• 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: 18.227 ± 0.007 Å
• b: 13.241 ± 0.005 Å
• c: 8.076 ± 0.003 Å
• α: 90°
• β: 105.998 ± 0.002°
• γ: 90°
• Cell volume: 1873.6 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No