Information card for entry 7108915

Structure parameters

• Formula: C11 H8 Fe2 O8 S3
• Calculated formula: C11 H8 Fe2 O8 S3
• SMILES: C([Fe]12(C#[O])(C#[O])C(=[S][Fe]1(C#[O])(C#[O])(C#[O])[S]2CC(=O)OC)SC)#[O]
• Title of publication: Syntheses and crystal structures of neutral tetrairon complexes with the unique SCPPh2S ligand
• Authors of publication: Yao-Cheng Shi; Fei Gu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2255 - 2257
• a: 7.9461 ± 0.0011 Å
• b: 8.1411 ± 0.0012 Å
• c: 14.798 ± 0.002 Å
• α: 98.041 ± 0.002°
• β: 101.942 ± 0.002°
• γ: 104.491 ± 0.003°
• Cell volume: 888 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No