Information card for entry 1512641

Structure parameters

• Formula: C14 H6 Fe2 O6 S2
• Calculated formula: C14 H6 Fe2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1C(=Cc1ccccc1)[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and characterisation of hexacarbonyl 2-phenylethene-1, 1-dithiolatodiiron
• Authors of publication: Xiufeng Wang; Zhenhong Wei; Xiujuan Jiang; Jia Zhao; Xiaoming Liu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 112 - 117
• a: 13.2281 ± 0.0007 Å
• b: 11.6337 ± 0.0006 Å
• c: 11.1937 ± 0.0006 Å
• α: 90°
• β: 101.197 ± 0.001°
• γ: 90°
• Cell volume: 1689.83 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No