Information card for entry 4304578

Structure parameters

• Formula: C40 H78 N9 O12 P3 S6 Zn4
• Calculated formula: C40 H78 N9 O12 P3 S6 Zn4
• SMILES: C12=[O][Zn]34([N](C)(C)CC[N]3(C)C)[S]3[Zn]56([O]=P(C(=C3S4)C#N)(OCC)OCC)([O]=P(C(=C3[S]5[Zn]4([N](C)(C)CC[N]4(C)C)(O1)S3)C#N)(OCC)OCC)[O]=P(C(=C1[S]6[Zn]3([N](C)(C)CC[N]3(C)C)(O2)S1)C#N)(OCC)OCC
• 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: 19.707 ± 0.0019 Å
• b: 19.707 ± 0.0019 Å
• c: 27.67 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9306.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No