Information card for entry 4315554

Structure parameters

• Formula: C15 H16 Fe O S2
• Calculated formula: C15 H16 Fe O S2
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(C(=O)C=C(SC)SC)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• 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: 10.8726 ± 0.0017 Å
• b: 12.3291 ± 0.0019 Å
• c: 11.8362 ± 0.0019 Å
• α: 90°
• β: 115.368 ± 0.003°
• γ: 90°
• Cell volume: 1433.6 ± 0.4 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: 0.024
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No