Information card for entry 4315553

Structure parameters

• Formula: C20 H22 Fe O2 S4
• Calculated formula: C20 H22 Fe O2 S4
• SMILES: [c]12(C(=O)C=C(SC)SC)[Fe]3456789([cH]([cH]13)[cH]7[cH]29)[cH]1[cH]4[c]5(C(=O)C=C(SC)SC)[cH]8[cH]61
• Title of publication: Thiomethoxychalcone-Functionalized Ferrocene Ligands as Selective Chemodosimeters for Mercury(II): Single-Crystal X-ray Structural Signature of the [Hg8(μ8-S)(SCH3)12]2+ Cluster
• Authors of publication: B. Nisar Ahamed; M. Arunachalam; Pradyut Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4447 - 4457
• a: 12.0897 ± 0.0011 Å
• b: 7.5984 ± 0.0007 Å
• c: 11.7415 ± 0.0011 Å
• α: 90°
• β: 109.437 ± 0.002°
• γ: 90°
• Cell volume: 1017.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0707
• 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