Information card for entry 2011181

Structure parameters

• Formula: C11 H11 Cl Fe O5
• Calculated formula: C11 H11 Cl Fe O5
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4[CH]1=[CH]2(Cl)[C@H]([C@H]([CH]3=4)OC)OC
• Title of publication: (<i>S</i>)-Tricarbonyl[(1,2,3,4-η)-(5<i>R</i>,6<i>S</i>)-1-chloro-5,6-dimethoxycyclohexa-1,3-diene]iron(0)
• Authors of publication: Russi, Silvia; Suescun, Leopoldo; Mombrú, Alvaro; Pardo, Helena; Mariezcurrena, Raúl A.; Cavalli, Gabriel; Seoane, Gustavo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 820 - 821
• a: 7.139 ± 0.002 Å
• b: 26.763 ± 0.002 Å
• c: 6.815 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes