Information card for entry 4068923

Structure parameters

• Formula: C15 H25 Cl2 Fe N O P2
• Calculated formula: C15 Cl2 Fe N O P2
• SMILES: [Fe]1([P](C)(C)C)([P](C)(C)C)(Cl)(c2cccc(Cl)c2C=[N]1C)C#[O]
• 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: 30.994 ± 0.006 Å
• b: 8.593 ± 0.0017 Å
• c: 29.837 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7947 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No