Information card for entry 4072478

Structure parameters

• Formula: C17 H14 Fe O3
• Calculated formula: C17 H14 Fe O3
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4[CH]1=[CH]2CC[C]3=4/C=C/c1ccccc1
• 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: 7.848 ± 0.002 Å
• b: 8.247 ± 0.002 Å
• c: 11.934 ± 0.003 Å
• α: 97.593 ± 0.005°
• β: 103.025 ± 0.004°
• γ: 101.416 ± 0.005°
• Cell volume: 724.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No