Information card for entry 4088722

Structure parameters

• Formula: C19 H20 Fe2 O2 S
• Calculated formula: C19 H20 Fe2 O2 S
• SMILES: [Fe]123456([Fe]789%10%11%12([cH]%13[cH]%12[cH]9[cH]8[cH]7%13)(C5=O)C(=S)[C]%10(=[C]6%11CC)CC)([cH]5[cH]4[cH]3[cH]2[cH]15)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: 7.3927 ± 0.0015 Å
• b: 13.293 ± 0.003 Å
• c: 18.042 ± 0.004 Å
• α: 90°
• β: 90.62 ± 0.03°
• γ: 90°
• Cell volume: 1772.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No