Information card for entry 4067231

Structure parameters

• Formula: C19 H21 Br Cl2 Fe N2 O4
• Calculated formula: C19 H21 Br Cl2 Fe N2 O4
• SMILES: Br[Fe]12(c3c(cccc3C3=[N]2C(C)(C)CO3)C2=[N]1C(CO2)(C)C)(C#[O])C#[O].ClCCl
• Title of publication: A Chiral Iron Complex Containing a Bis(oxazolinyl)phenyl Ligand: Preparation and Asymmetric Hydrosilylation of Ketones
• Authors of publication: Hosokawa, Satomi; Ito, Jun-ichi; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5773
• a: 8.555 ± 0.002 Å
• b: 11.224 ± 0.003 Å
• c: 12.97 ± 0.003 Å
• α: 69.062 ± 0.005°
• β: 82.751 ± 0.005°
• γ: 69.821 ± 0.005°
• Cell volume: 1091.8 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No