Information card for entry 4315552

Structure parameters

• Formula: C20 H22 Fe O2 S4
• Calculated formula: C20 H22 Fe O2 S4
• SMILES: [Fe]12345678([cH]9[c]4([cH]3[cH]2[cH]19)C(=O)C=C(SC)SC)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)C=C(SC)SC
• 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: 13.5321 ± 0.001 Å
• b: 10.9902 ± 0.0008 Å
• c: 14.7987 ± 0.0011 Å
• α: 90°
• β: 107.428 ± 0.001°
• γ: 90°
• Cell volume: 2099.8 ± 0.3 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: 0.0292
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No