Information card for entry 1513035

Structure parameters

• Formula: C10 H16 Cl4 N10 O4 Zn
• Calculated formula: C10 H16 Cl4 N10 O4 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[nH]1c2nc(N)[nH]c(=O)c2[nH+]c1.[nH]1c2nc(N)[nH]c(=O)c2[nH+]c1.O.O
• Title of publication: Gas-phase CT-stabilized Ag(I) and Zn(II) metal-organic complexes–experimental vs. theoretical study
• Authors of publication: Lamshöft, Marc; Storp, Jürgen; Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Polyhedron
• Year of publication: 2011
• Journal volume: 30
• Pages of publication: 2564
• a: 12.817 ± 0.002 Å
• b: 19.633 ± 0.003 Å
• c: 8.0457 ± 0.0013 Å
• α: 90°
• β: 95.544 ± 0.005°
• γ: 90°
• Cell volume: 2015.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No