Information card for entry 4072479

Structure parameters

• Formula: C13 H12 Fe O4
• Calculated formula: C13 H12 Fe O4
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4CCC=C[C]1=4[CH]2=[CH]3C(=O)C
• Title of publication: Activation of the Vinylic C−Cl Bond by Complexation of Fe(CO)3: Palladium-Catalyzed Coupling Reactions of (η4-Chlorodiene)tricarbonyliron Complexes†
• Authors of publication: Chen, Qian; Li, Chaozhong
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 223
• a: 12.603 ± 0.002 Å
• b: 5.9947 ± 0.0011 Å
• c: 17.106 ± 0.003 Å
• α: 90°
• β: 100.032 ± 0.003°
• γ: 90°
• Cell volume: 1272.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No