Information card for entry 4068920

Structure parameters

• Formula: C26 H46 Cl2 Fe N O P3
• Calculated formula: C26 H46 Cl2 Fe N O P3
• SMILES: C1c2c(cccc2[Fe]([N]=1c1ccccc1)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Cl)Cl.C(C)OCC
• Title of publication: C−Cl Bond Activation ofortho-Chlorinated Imine with Iron Complexes in Low Oxidation States
• Authors of publication: Shi, Yujie; Li, Min; Hu, Qingping; Li, Xiaoyan; Sun, Hongjian
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2206
• a: 13.7802 ± 0.0013 Å
• b: 12.628 ± 0.0008 Å
• c: 18.6638 ± 0.0018 Å
• α: 90°
• β: 110.671 ± 0.01°
• γ: 90°
• Cell volume: 3038.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No