Information card for entry 4088723

Structure parameters

• Formula: C20 H20 Fe2 O3 S
• Calculated formula: C20 H20 Fe2 O3 S
• SMILES: [Fe]123456([Fe]789%10%11([cH]%12[cH]7[cH]8[cH]9[cH]%10%12)(C#[O])[C]6(C(=C(C5=O)CC)CC)=[S]%11)([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O]
• Title of publication: Photochemical Alkyne Insertions into the Iron‒Thiocarbonyl Bond of [Fe2(CS)(CO)3(Cp)2]
• Authors of publication: Marchetti, Fabio; Zacchini, Stefano; Zanotti, Valerio
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2630
• a: 12.038 ± 0.002 Å
• b: 12.1 ± 0.002 Å
• c: 13.471 ± 0.003 Å
• α: 90°
• β: 105.2 ± 0.03°
• γ: 90°
• Cell volume: 1893.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No