Information card for entry 7019870

Structure parameters

• Formula: C16 H10 Fe2 N2 O5 S
• Calculated formula: C16 H10 Fe2 N2 O5 S
• SMILES: [Fe]123([Fe]([S]1Cc1[n]2cccc1)([n]1c3cccc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: The reactions of pyridinyl thioesters with triiron dodecacarbonyl: their novel diiron carbonyl complexes and mechanistic investigations.
• Authors of publication: Long, Li; Xiao, Zhiyin; Zampella, Giuseppe; Wei, Zhenhong; De Gioia, Luca; Liu, Xiaoming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9482 - 9492
• a: 8.784 ± 0.005 Å
• b: 12.502 ± 0.007 Å
• c: 16.016 ± 0.008 Å
• α: 90°
• β: 92.832 ± 0.006°
• γ: 90°
• Cell volume: 1756.7 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1117
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No