Information card for entry 1513037

Structure parameters

• Formula: C12 H24 Cl2 N2 O4
• Calculated formula: C12 H24 Cl2 N2 O4
• SMILES: [Cl-].[Cl-].O1CC[N+]2(CC1)CC[N+]1(CC2)CCOCC1.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: 7.044 ± 0.007 Å
• b: 11.936 ± 0.013 Å
• c: 9.775 ± 0.011 Å
• α: 90°
• β: 109.3 ± 0.03°
• γ: 90°
• Cell volume: 775.7 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1643
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No