Information card for entry 4304580

Structure parameters

• Formula: C18 H37 Cl2 N5 O2 S2 Zn2
• Calculated formula: C18 H37 Cl2 N5 O2 S2 Zn2
• SMILES: [Zn]1(SC2S[Zn]3(Cl)([N](CC[N]3(C)C)(C)C)[O]=C(C=2C#N)OCC)(Cl)[N](CC[N]1(C)C)(C)C
• Title of publication: Phosphonate- and Ester-Substituted 2-Cyanoethylene-1,1-Dithiolate Clusters of Zinc: Aerial CO2 Fixation and Unusual Binding Patterns
• Authors of publication: Bijay Sarkar; Ben-Jie Liaw; Ching-Shiang Fang; C. W. Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2777 - 2785
• a: 11.147 ± 0.0004 Å
• b: 14.0317 ± 0.0007 Å
• c: 18.9209 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2959.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No