Information card for entry 7108913

Structure parameters

• Formula: C31 H15 Fe4 O12 P S3
• Calculated formula: C31 H15 Fe4 O12 P S3
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1=P(C1([Fe]4(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[S]4c1ccccc1)[S]23)(c1ccccc1)c1ccccc1)#[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: 13.1351 ± 0.0012 Å
• b: 18.8283 ± 0.0016 Å
• c: 17.9612 ± 0.0013 Å
• α: 90°
• β: 126.248 ± 0.0013°
• γ: 90°
• Cell volume: 3582.3 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No