Information card for entry 4304579

Structure parameters

• Formula: C43 H75 Cl3 N9 O6 S6 Zn3
• Calculated formula: C43 H75 Cl3 N9 O6 S6 Zn3
• SMILES: [Zn]1234(SC(S[Zn]5(SC6S[Zn]7(SC([S]1)=C(C(=[O]2)OCC(C)C)C#N)([O]=C(C=6C#N)OCC(C)C)[N](C)(CC[N]7(C)C)C)[N](C)(C)CC[N]5(C)C)=C(C(=[O]3)OCC(C)C)C#N)[N](C)(C)CC[N]4(C)C.ClC(Cl)Cl
• 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: 11.2262 ± 0.0006 Å
• b: 37.6188 ± 0.0018 Å
• c: 14.6704 ± 0.0006 Å
• α: 90°
• β: 94.458 ± 0.002°
• γ: 90°
• Cell volume: 6176.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.143
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No