Information card for entry 7112324

Structure parameters

• Formula: C28 H15 Fe4 O14 P S3
• Calculated formula: C28 H15 Fe4 O14 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]4CC(=O)OC)[S]23)(c1ccccc1)c1ccccc1)#[O]
• Title of publication: Syntheses and crystal structures of neutral tetrairon complexes with the unique SCPPh2S ligand.
• Authors of publication: Shi, Yao-Cheng; Gu, Fei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2255 - 2257
• a: 10.0883 ± 0.0009 Å
• b: 13.9167 ± 0.0013 Å
• c: 25.9381 ± 0.0014 Å
• α: 90°
• β: 102.271 ± 0.003°
• γ: 90°
• Cell volume: 3558.4 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108914
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No