Information card for entry 1513041

Structure parameters

• Formula: C6 H15 Cl4 N2 O Zn
• Calculated formula: C6 H15 Cl4 N2 O Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].C1OCC[NH+](C1)CC[NH3+]
• 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: 6.6353 ± 0.0011 Å
• b: 13.732 ± 0.002 Å
• c: 14.173 ± 0.002 Å
• α: 90°
• β: 91 ± 0.005°
• γ: 90°
• Cell volume: 1291.2 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No