Information card for entry 2241191

Structure parameters

• Chemical name: [μ~2~-3,3-Dimethyl-4-(propan-2-ylidene)thietane-2,2-dithiolato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>]bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
• Formula: C14 H12 Fe2 O6 S3
• Calculated formula: C14 H12 Fe2 O6 S3
• SMILES: [Fe]12([Fe]3([S]1C1([S]23)SC(=C(C)C)C1(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Crystal structure of [μ~2~-3,3-dimethyl-4-(propan-2-ylidene)thietane-2,2-dithiolato-κ^4^<i>S</i>:<i>S</i>':<i>S</i>:<i>S</i>']bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
• Authors of publication: Zhao, Peihua; Bertke, Jeffery A.; Rauchfuss, Thomas B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1296 - 1299
• a: 9.3619 ± 0.001 Å
• b: 9.7681 ± 0.0011 Å
• c: 10.6249 ± 0.0012 Å
• α: 88.092 ± 0.006°
• β: 78.668 ± 0.006°
• γ: 76.559 ± 0.006°
• Cell volume: 926.51 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0282
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes